China (Mainland)
(aR,bS)-rel-alpha-Hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]benzenebutanoic acid CAS NO.76498-22-1
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- Product Details
Keywords
- Benzenebutanoic acid, alpha-hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]-, (alphaS,betaR)-
- Benzenebutanoic acid, alpha-hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]-, (alphaS,betaR)-
- Benzenebutanoic acid, alpha-hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]-, (alphaS,betaR)-
Quick Details
- ProName: (aR,bS)-rel-alpha-Hydroxy-beta-[[(phen...
- CasNo: 76498-22-1
- Application: The Systematic name of (aR,bS)-rel-alp...
- ProductionCapacity: Metric Ton/Day
- Purity: 99
- Transportation: The Systematic name of (aR,bS)-rel-alp...
- LimitNum: 0 Metric Ton
Superiority
The Systematic name of (aR,bS)-rel-alpha-Hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]benzenebutanoic acid is (2S,3R)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid. With the CAS registry number 76498-22-1, it is also named as Benzenebutanoic acid, alpha-hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]-, (alphaS,betaR)-. The product's Molecular Formula is C18H19NO5 and its Molecular Weight is 329.35.
The other characteristics of (aR,bS)-rel-alpha-Hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]benzenebutanoic acid can be summarized as: (1)ACD/LogP: 2.52 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1 ; (4)ACD/LogD (pH 7.4): 0 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 8 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 6 ; (10)#H bond donors: 3 ; (11)#Freely Rotating Bonds: 9 ; (12)Index of Refraction: 1.602 ; (13)Molar Refractivity: 87.207 cm3 ; (14)Molar Volume: 254.162 cm3 ; (15)Surface Tension: 57.912 dyne/cm ; (16) Density: 1.296 g/cm3 ; (17)Flash Point: 305.705 °C ; (18)Enthalpy of Vaporization: 91.515 kJ/mol ; (19)Boiling Point: 581.871 °C at 760 mmHg ; (20) Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:OC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2;
(2)InChI:InChI=1/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m1/s1;
(3)InChIKey:JXJYTERRLRAUSF-CVEARBPZBC;
(4)Std. InChI:InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m1/s1;
(5)Std. InChIKey:JXJYTERRLRAUSF-CVEARBPZSA-N.
Details
The Systematic name of (aR,bS)-rel-alpha-Hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]benzenebutanoic acid is (2S,3R)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutanoic acid. With the CAS registry number 76498-22-1, it is also named as Benzenebutanoic acid, alpha-hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]-, (alphaS,betaR)-. The product's Molecular Formula is C18H19NO5 and its Molecular Weight is 329.35.
The other characteristics of (aR,bS)-rel-alpha-Hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]benzenebutanoic acid can be summarized as: (1)ACD/LogP: 2.52 ; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1 ; (4)ACD/LogD (pH 7.4): 0 ; (5)ACD/BCF (pH 5.5): 1 ; (6)ACD/BCF (pH 7.4): 1 ; (7)ACD/KOC (pH 5.5): 8 ; (8)ACD/KOC (pH 7.4): 1 ; (9)#H bond acceptors: 6 ; (10)#H bond donors: 3 ; (11)#Freely Rotating Bonds: 9 ; (12)Index of Refraction: 1.602 ; (13)Molar Refractivity: 87.207 cm3 ; (14)Molar Volume: 254.162 cm3 ; (15)Surface Tension: 57.912 dyne/cm ; (16) Density: 1.296 g/cm3 ; (17)Flash Point: 305.705 °C ; (18)Enthalpy of Vaporization: 91.515 kJ/mol ; (19)Boiling Point: 581.871 °C at 760 mmHg ; (20) Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:OC(=O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)OCc2ccccc2;
(2)InChI:InChI=1/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m1/s1;
(3)InChIKey:JXJYTERRLRAUSF-CVEARBPZBC;
(4)Std. InChI:InChI=1S/C18H19NO5/c20-16(17(21)22)15(11-13-7-3-1-4-8-13)19-18(23)24-12-14-9-5-2-6-10-14/h1-10,15-16,20H,11-12H2,(H,19,23)(H,21,22)/t15-,16+/m1/s1;
(5)Std. InChIKey:JXJYTERRLRAUSF-CVEARBPZSA-N.