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L-Aspartic acid,N-[(phenylmethoxy)carbonyl]-3-(2-propenyl)-, 1-(1,1-dimethylethyl) ester,erythro- (9CI) (123975-62-2)

Identification
Name:L-Aspartic acid,N-[(phenylmethoxy)carbonyl]-3-(2-propenyl)-, 1-(1,1-dimethylethyl) ester,erythro- (9CI)
Synonyms:(2S)-2-[(1S)-1-{[(Benzyloxy)carbonyl]amino}-2-tert-butoxy-2-oxoethyl]pent-4-enoic acid (non-preferred name);L-aspartic acid, N-[(phenylmethoxy)carbonyl]-3-(2-propen-1-yl)-, 1-(1,1-dimethylethyl) ester, (3S)-;
CAS:123975-62-2
Molecular Formula: C19H25 N O6
Molecular Weight: 363.40
InChI: InChI=1/C19H25NO6/c1-5-9-14(16(21)22)15(17(23)26-19(2,3)4)20-18(24)25-12-13-10-7-6-8-11-13/h5-8,10-11,14-15H,1,9,12H2,2-4H3,(H,20,24)(H,21,22)/t14-,15-/m0/s1
Molecular Structure: (C19H25NO6) (2S)-2-[(1S)-1-{[(Benzyloxy)carbonyl]amino}-2-tert-butoxy-2-oxoethyl]pent-4-enoic acid (non-preferre...
Properties
Density:1.171
Refractive index:1.525
Specification:

This chemical is called erythro-N-[(Phenylmethoxy)carbonyl]-3-allyl-L-aspartic acid 1-tert-butyl ester, and its systematic name is L-aspartic acid, N-[(phenylmethoxy)carbonyl]-3-(2-propen-1-yl)-, 1-(1,1-dimethylethyl) ester, (3S)-. With the molecular formula of C19H25NO6, its molecular weight is 363.40. In addition, the CAS registry number of this chemical is 123975-62-2.

Other characteristics of the erythro-N-[(Phenylmethoxy)carbonyl]-3-allyl-L-aspartic acid 1-tert-butyl ester can be summarised as followings: (1)ACD/LogP: 4.67; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.07; (4)ACD/LogD (pH 7.4): 1.37; (5)ACD/BCF (pH 5.5): 53; (6)ACD/BCF (pH 7.4): 1.05; (7)ACD/KOC (pH 5.5): 210.36; (8)ACD/KOC (pH 7.4): 4.16; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 101.93 Å2; (13)Index of Refraction: 1.525; (14)Molar Refractivity: 95.08 cm3; (15)Molar Volume: 310.1 cm3; (16)Polarizability: 37.69×10-24cm3; (17)Surface Tension: 44.1 dyne/cm; (18)Density: 1.171 g/cm3; (19)Flash Point: 277.2 °C; (20)Enthalpy of Vaporization: 85.36 kJ/mol; (21)Boiling Point: 534.7 °C at 760 mmHg; (22)Vapour Pressure: 2.91E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: CC(C)(C)OC(=O)[C@H]([C@H](CC=C)C(=O)O)NC(=O)OCc1ccccc1
(2)InChI: InChI=1/C19H25NO6/c1-5-9-14(16(21)22)15(17(23)26-19(2,3)4)20-18(24)25-12-13-10-7-6-8-11-13/h5-8,10-11,14-15H,1,9,12H2,2-4H3,(H,20,24)(H,21,22)/t14-,15-/m0/s1
(3)InChIKey: SXDKIZPHXVFDPJ-GJZGRUSLBZ

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