Name: (aR,bS)-rel-alpha-Hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]benzenebutanoic acid
SKU: 76498-22-1

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Basic Information

Molecular Structure:
CAS No.:	76498-22-1
Name:	(aR,bS)-rel-alpha-Hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]benzenebutanoic acid
Article Data:	18

Formula:	C₁₈H₁₉NO₅
Molecular Weight:	329.353
Synonyms:	Benzenebutanoic acid, alpha-hydroxy-beta-[[(phenylmethoxy)carbonyl]amino]-, (alphaS,betaR)-;
EINECS:	1533716-785-6
Density:	1.296 g/cm³
Boiling Point:	581.871 °C at 760 mmHg
Flash Point:	305.705 °C
PSA:	84.86000
LogP:	2.83900

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Specification

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.