![C20H31NO5 Heptanoic acid, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C20H31NO5 Heptanoic acid, 3- hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301 Featured duab](https://cdn.globalso.com/nvchem/C20H31NO5-Heptanoic-acid.jpg)
C20H31NO5 Heptanoic acid, 3-hydroxy-5-methyl-4-[[(phenylmethoxy)carbonyl] amino]-, 1,1-dimethylethyl ester, [3R-(3R*,4S*,5S*)]- (9CI) H301
| Cov khoom tseem ceeb ntawm lub cev | Tus nqi | Qhov xwm txheej |
| Molecular Luj | 365.46 ib | - |
| Boiling Point (Predicted) | 504.1 ± 50.0 ° C | Xov: 760 Torr |
| Ceev (Predicted) | 1.091 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr |
| pKa (Predicted) | 11.82 ± 0.46 | Feem ntau acidic kub: 25 ° C |
Canonical SMILES O=C(OCC=1C=CC=CC1)NC(C(O)CC(=O)OC(C)(C)C)C(C)CC
Isomeric SMILES [C@H]([C@@H](CC(OC(C)(C)C)=O)O)(NC(OCC1=CC=CC=C1)=O)[C@H](CC)C
InChI
InChI = 1S/C20H31NO5/c1-6-14(2)18(16(22)12-17(23)26-20(3,4)5)21- 19(24)25-13-15-10-8-7-9-11-15/h7-11,14,16,18,22H,6,12-13H2,1-5 H3,(H,21,24)/t14-,16+,18-/m0/s1
InChI Key
AZTSBAWJROLLRIQ-LESCRADOSA-N
| 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 | 616 | pH 1; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 ib | pH 2; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 ib | pH 3; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 ib | pH 4; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 ib | pH 5; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 ib | pH 6; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 ib | pH 7; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 617 ib | pH 8; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 616 | pH 9; Kub: 25 ° C | (1) ACD |
| Bioconcentration Factor | 604 ib | 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 | 3 450 | pH 1; Kub: 25 ° C | (1) ACD |
| Koc | ib 3460 | pH 2; Kub: 25 ° C | (1) ACD |
| Koc | ib 3460 | pH 3; Kub: 25 ° C | (1) ACD |
| Koc | ib 3460 | pH 4; Kub: 25 ° C | (1) ACD |
| Koc | ib 3460 | pH 5; Kub: 25 ° C | (1) ACD |
| Koc | ib 3460 | pH 6; Kub: 25 ° C | (1) ACD |
| Koc | ib 3460 | pH 7; Kub: 25 ° C | (1) ACD |
| Koc | ib 3460 | pH 8; Kub: 25 ° C | (1) ACD |
| Koc | 3 450 | pH 9; Kub: 25 ° C | (1) ACD |
| Koc | ib 3390 | pH 10; Kub: 25 ° C | (1) ACD |
| logD | 3.97 ib | pH 1; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| logD | 3.97 ib | pH 2; Kub: 25 ° C | (1) ACD |
| logD | 3.97 ib | pH 3; Kub: 25 ° C | (1) ACD |
| logD | 3.97 ib | pH 4; Kub: 25 ° C | (1) ACD |
| logD | 3.97 ib | pH 5; Kub: 25 ° C | (1) ACD |
| logD | 3.97 ib | pH 6; Kub: 25 ° C | (1) ACD |
| logD | 3.97 ib | pH 7; Kub: 25 ° C | (1) ACD |
| logD | 3.97 ib | pH 8; Kub: 25 ° C | (1) ACD |
| logD | 3.97 ib | pH 9; Kub: 25 ° C | (1) ACD |
| logD | 3.96 ib | pH 10; Kub: 25 ° C | (1) ACD |
| logP | 3.974 ± 0.543 | Kub: 25 ° C | (1) ACD |
| Mass Intrinsic Solubility | 0.062 g / L | Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | pH 1; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | pH 2; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | pH 3; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | pH 4; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | pH 5; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | pH 6; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | pH 7; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | pH 8; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | pH 9; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | pH 10; Kub: 25 ° C | (1) ACD |
| Loj Solubility | 0.062 g / L | Unbuffered Dej pH 6.99; Kub: 25 ° C | (1) ACD |
| Molar Intrinsic Solubility | 1.7 x 10-4 mol / L | Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 1; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 2; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 3; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 4; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 5; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 6; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 7; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 8; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 9; Kub: 25 ° C | (1) ACD |
| Khoom | Tus nqi | Qhov xwm txheej | Qhov chaw |
| Molar Solubility | 1.7 x 10-4 mol / L | pH 10; Kub: 25 ° C | (1) ACD |
| Molar Solubility | 1.7 x 10-4 mol / L | Unbuffered Dej pH 6.99; Kub: 25 ° C | (1) ACD |
| Molecular Luj | 365.46 ib | ||
| pKa | 11.82 ± 0.46 | Feem ntau acidic kub: 25 ° C | (1) ACD |
| pKa | -1.56 ± 0.70 | Qhov kub thiab txias tshaj plaws: 25 ° C | (1) ACD |
| Vapor Siab | 5.56 x 10-11 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 | 1.091 ± 0.06 g / cm3 | Kub: 20 ° C; Xov: 760 Torr | (1) ACD |
| Molar Volume | 334.7 ± 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 | 6 | (1) ACD | |
| H Pub | 2 | (1) ACD | |
| H Pub/Acceptor Sum | 8 | (1) ACD | |
| logP | 3.974 ± 0.543 | Kub: 25 ° C | (1) ACD |
| Molecular Luj | 365.46 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 | 84.9 ua 2 | (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 | 504.1 ± 50.0 ° C | Xov: 760 Torr | (1) ACD |
| Enthalpy ntawm Vaporization | 81.44 ± 3.0 kJ/mol | Xov: 760 Torr | (1) ACD |
| Flash Point | 258.6 ± 30.1 ° 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 Tshaj Tawm Txog Hazard | Qhov chaw |
| H301 | Toxic 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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