![L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302 Featured duab](https://cdn.globalso.com/nvchem/L-Ornithinamide.jpg)
L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 379.45 ib | - |
| Boiling Point (Predicted) | 715.0 ± 60.0 ° C | Xov: 760 Torr |
| Ceev (Predicted) | 1.243 ± 0.06 g / cm3 | Kub: 20 ° C;Xov: 760 Torr |
| pKa (Predicted) | 13.75 ± 0.46 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C(N)NCCC(NC(=O)C(N)C(C)C)C(=O)NC1=CC=C(C=C1)CO
Isomeric SMILES [C@@H](NC([C@H](C(C)C)N)=O)(C(NC1=CC=C(CO)C=C1)=O)CCNC(N) =O
InChI
InChI = 1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5- 12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19 H2,1-2H3,(H,22,25)(H,23) ,26)(H3,20,21,27)/t14-,15-/m0/s1
InChI Key
VEGGTWZUZGZKHY-GJZGRUSLSA-N
4 Lwm Lub Npe rau Cov Khoom no
L-Valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide (ACI);1: PN: WO2023061224 PAGE: 34 thov ib ntus;Valine-Citrulline-p- Aminobenzylcarbamate;Vc- PAB
| Cov khoom muaj |
| Tshuaj lom neeg |
| Tshuaj |
| Qhov ntom |
| Lipinski |
| Cov qauv ntsig txog |
| Kub |
Tshuaj lom neeg
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Bioconcentration Factor | 1.0 | pH 1;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 2;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 3;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 4;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 5;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 6;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 7;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 8;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 9;Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 1.0 | pH 10;Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tshuaj
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | 1.0 | pH 1;Kub: 25 ° C | (1) ACD |
| Koc | 1.0 | pH 2;Kub: 25 ° C | (1) ACD |
| Koc | 1.0 | pH 3;Kub: 25 ° C | (1) ACD |
| Koc | 1.0 | pH 4;Kub: 25 ° C | (1) ACD |
| Koc | 1.0 | pH 5;Kub: 25 ° C | (1) ACD |
| Koc | 1.0 | pH 6;Kub: 25 ° C | (1) ACD |
| Koc | 1.0 | pH 7;Kub: 25 ° C | (1) ACD |
| Koc | 6.00 Nws | pH 8;Kub: 25 ° C | (1) ACD |
| Koc | 13.2 | pH 9;Kub: 25 ° C | (1) ACD |
| Koc | 15.0 Nws | pH 10;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | -3.53 | pH 1;Kub: 25 ° C | (1) ACD |
| logD | - 3.46 | pH 2;Kub: 25 ° C | (1) ACD |
| logD | -3.45 Nws | pH 3;Kub: 25 ° C | (1) ACD |
| logD | - 3.42 | pH 4;Kub: 25 ° C | (1) ACD |
| logD | -3.20 | pH 5;Kub: 25 ° C | (1) ACD |
| logD | -2.50 Nws | pH 6;Kub: 25 ° C | (1) ACD |
| logD | -1.57 | pH 7;Kub: 25 ° C | (1) ACD |
| logD | -0.76 | pH 8;Kub: 25 ° C | (1) ACD |
| logD | -0.42 | pH 9;Kub: 25 ° C | (1) ACD |
| logD | -0.36 | pH 10;Kub: 25 ° C | (1) ACD |
| logP | -0.354 ± 0.602 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 1.6 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1000 g / L | pH 1;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1000 g / L | pH 2;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1000 g / L | pH 3;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1000 g / L | pH 4;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1000 g / L | pH 5;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 220 g / L | pH 6;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 26 g / L | pH 7;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 4.2 g / L | pH 8;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.9 g / L | pH 9;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.6 g / L | pH 10;Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.6 g / L | Unbuffered Dej pH 9.89;Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 4.2 x 10-3 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.64 mol / L | pH 1;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.64 mol / L | pH 2;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.64 mol / L | pH 3;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.64 mol / L | pH 4;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.64 mol / L | pH 5;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.59 mol / L | pH 6;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.069 mol / L | pH 7;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 0.011 mol / L | pH 8;Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 4.9 x 10-3 mol / L | pH 9;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.3 x 10-3 mol / L | pH 10;Kub: 25 ° C | (1) ACD |
| Molar Solubility | 4.3 x 10-3 mol / L | Unbuffered Dej pH 9.89;Kub: 25 ° C | (1) ACD |
| Molecular Luj | 379.45 ib | ||
| pKa | 13.75 ± 0.46 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 8.19 ± 0.33 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 1.86 x 10-21 Torr | Kub: 25 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Qhov ntom
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Qhov ntom | 1.243 ± 0.06 g / cm3 | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
| Molar Volume | 305.2 ± 3.0 cm3 / mol | Kub: 20 ° C;Xov: 760 Torr | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Dawb Rotatable Bonds | 12 | (1) ACD | |
| H Txais | 9 | (1) ACD | |
| H Pub | 8 | (1) ACD | |
| H Pub/Acceptor Sum | 17 | (1) ACD | |
| logP | -0.354 ± 0.602 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 379.45 ib |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Cov qauv ntsig txog
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Polar Surface Area | 160 A2 | (1) ACD | |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kub
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Boiling Point | 715.0 ± 60.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 109.72 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 386.2 ± 32.9 ° C | (1) ACD |
(1) Xam siv Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spectra muaj
1 H NMR
13 C NMR
| Code | Nqe lus piav txog kev puas tsuaj | Qhov chaw |
| H335 | Tej zaum yuav ua rau ua pa ua pa | European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws |
| H319 | Ua rau mob qhov muag loj | European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws |
| H315 | Ua rau tawv nqaij khaus | European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws |
| H302 | Ua phem yog nqos | European Chemical Agency (ECHA) Classification & Labelling Inventory - Tshaj tawm kev faib tawm thiab kev sau npe - cov ntawv ceeb toom feem ntau, European Chemical Agency (ECHA) Classification & Labelling Inventory - Ceeb toom kev faib tawm thiab sau npe - cov ntawv ceeb toom loj tshaj plaws |
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