![C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI) Featured duab](https://cdn.globalso.com/nvchem/C33H39N5O6-L-Ornithinamide.jpg)
C33H39N5O6 L-Ornithinamide, N-[(9H-fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5- (aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI)
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 601.69 ib | - |
| Boiling Point (Predicted) | 914.2 ± 65.0 ° C | Xov: 760 Torr |
| Density (Tswv Ntuj) | 1.276 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 10.63 ± 0.46 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C(OCC1C=2C=CC=CC2C=3C=CC=CC31)NC(C(=O)NC(C(=O)NC4=CC=C(C=C4)CO)CCNC(=O) )N)C(C)C
Isomeric SMILES C(OC(N[C@H](C(N[C@H](C(NC1=CC=C(CO)C=C1)=O)CCNC(N)=O)=O)[ C@H](C)C)=O)C2C=3C(C=4C2=CC=CC4)=CC=CC3
InChI
InChI = 1S/C33H39N5O6/c1-20(2)29(38-33(43)44-19-27-25-10-5-3-8-23(25)24-9-4-6-11- 26(24)27-31(41)37-28(12-7-17-35- 32(34)42)30(40)36-22-15-13-21(18-39)14-16-22/h3-6,8-11,13-16,20, 27-29,39H,7,12,17-19H2,1-2H3,(H,36,40)(H,37,41)(H,38,43)H3,34,3
5,42)/t28-,29-/m0/s1 ib
InChI Key
DALMAZHDNFCDRP-VMPREFPWSA-N
1 Lwm Lub Npe rau Cov Khoom no
N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]-L-ornithinamide (ACI)
Spectra muaj
1 H NMR
13 C NMR
| 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 | 809 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 912 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 923 ua | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 924 ib | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 924 ib | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 924 ib | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 924 ib | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 922 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | ib 903 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 750 | 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 | ib 4040 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | 4 550 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | ib 4610 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | ib 4620 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | ib 4620 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | ib 4620 | pH 6; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Koc | ib 4620 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | ib 4610 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | ib 4510 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | ib 3740 | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 4.15 | pH 1; Kub: 25 ° C | (1) ACD |
| logD | 4.20 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 4.20 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 4.20 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 4.21 | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 4.21 | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 4.20 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 4.20 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 4.19 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 4.11 | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 4.206 ± 0.767 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 1.7 x 10-4 g/L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.0 x 10-4 g/L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-4 g/L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-4 g/L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-4 g/L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-4 g/L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-4 g/L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-4 g/L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-4 g/L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-4 g/L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 2.1 x 10-4 g/L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 1.7 x 10-4 g/L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 2.9 x 10-7 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.3 x 10-7 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 2.9 x 10-7 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 3.5 x 10-7 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 2.9 x 10-7 mol / L | Unbuffered Dej pH 7.00; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 601.69 ib | ||
| pKa | 10.63 ± 0.46 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | 0.13 ± 0.50 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 0 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 | 1.276 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 471.2 ± 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 | 15 | (1) ACD | |
| H Txais | 11 | (1) ACD | |
| H Pub | 7 | (1) ACD | |
| H Pub/Acceptor Sum | 18 | (1) ACD | |
| logP | 4.206 ± 0.767 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 601.69 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 | 172 A2 ib | (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 | 914.2 ± 65.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 139.25 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 506.7 ± 34.3 ° 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
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