L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302

khoom

L-Ornithinamide, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl) phenyl]- (9CI, ACI) H335, H319, H315, H302

Cov ntaub ntawv tseem ceeb:


Product Detail

Khoom cim npe

Lub cev muaj zog

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
Density (Tswv Ntuj) 1.243 ± 0.06 g / cm3 Kub: 20 ° C; Xov: 760 Torr
pKa (Predicted) 13.75 ± 0.46 Feem ntau acidic kub: 25 ° C

Lwm Lub Npe thiab Tus Kheej

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

Huab Cua Huab Cua

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 1000g / L pH 1; Kub: 25 ° C (1) ACD
Loj Solubility 1000g / L pH 2; Kub: 25 ° C (1) ACD
Loj Solubility 1000g / L pH 3; Kub: 25 ° C (1) ACD
Loj Solubility 1000g / L pH 4; Kub: 25 ° C (1) ACD
Loj Solubility 1000g / 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 os 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)

Predicted Spectra

Spectra muaj
1 H NMR
13 C NMR

GHS Hazard Statements

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

  • Yav dhau los:
  • Tom ntej:

  • Sau koj cov lus ntawm no thiab xa tuaj rau peb