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Boc-(S)-3-Amino-4-(4-methylphenyl)butyric acid

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Name

Boc-(S)-3-Amino-4-(4-methylphenyl)butyric acid

EINECS N/A
CAS No. 270062-96-9 Density 1.122 g/cm3
PSA 75.63000 LogP 3.29640
Solubility N/A Melting Point N/A
Formula C16H23NO4 Boiling Point 458.4 °C at 760 mmHg
Molecular Weight 293.36 Flash Point 231 °C
Transport Information N/A Appearance N/A
Safety 22-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 270062-96-9 (BOC-(S)-3-AMINO-4-(4-METHYL-PHENYL)-BUTYRIC ACID) Hazard Symbols N/A
Synonyms

(S)-3-(Boc-amino)-4-(4-methylphenyl)butyric acid;(S)-Boc-4-methyl-β-Homophe-OH;Boc-(S)-3-Amino-4-(4-methyl-phenyl)-butyric acid;Boc-4-methyl-L-β-homophenylalanine;

 

Boc-(S)-3-Amino-4-(4-methylphenyl)butyric acid Specification

The Boc-(S)-3-Amino-4-(4-methylphenyl)butyric acid, with the cas registry number 270062-96-9, has the systematic name of (3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-methylphenyl)butanoic acid. It belongs to the following product categories: 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. And the molecular formula of the chemical is C16H23NO4. While dealing with this chemical, you should be cautious not to breathe dust and avoid to contact with skin and eyes.

The characteristics of this chemical are as followings: (1)ACD/LogP: 3.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.41; (4)ACD/LogD (pH 7.4): 0.62; (5)ACD/BCF (pH 5.5): 20.25; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 133.98; (8)ACD/KOC (pH 7.4): 2.19; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 55.84 Å2; (13)Index of Refraction: 1.523; (14)Molar Refractivity: 79.91 cm3; (15)Molar Volume: 261.4 cm3; (16)Polarizability: 31.68×10-24cm3; (17)Surface Tension: 42.3 dyne/cm; (18)Density: 1.122 g/cm3; (19)Flash Point: 231 °C; (20)Enthalpy of Vaporization: 75.73 kJ/mol; (21)Boiling Point: 458.4 °C at 760 mmHg; (22)Vapour Pressure: 3.39E-09 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](Cc1ccc(cc1)C)CC(=O)O
(2)InChI: InChI=1/C16H23NO4/c1-11-5-7-12(8-6-11)9-13(10-14(18)19)17-15(20)21-16(2,3)4/h5-8,13H,9-10H2,1-4H3,(H,17,20)(H,18,19)/t13-/m0/s1
(3)InChIKey: KAHQBNUMNOJEPZ-ZDUSSCGKBB

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