Boc-(S)-3-Amino-4-(3-cyanophenyl)butyric acid supplier

Name
BOC-(S)-3-AMINO-4-(3-CYANO-PHENYL)-BUTYRIC ACID
EINECS
CAS No. 270065-86-6
Density 1.2 g/cm³
Solubility
Melting Point
Formula C₁₆H₂₀N₂O₄
Boiling Point 501.654 °C at 760 mmHg
Molecular Weight 304.346
Flash Point 257.191 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Benzenebutanoic acid,3-cyano-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaS)-;(betaS)-3-Cyano-beta-[[(tert-butoxy)carbonyl]amino]benzenebutanoic acid;
PSA 99.42000
LogP 2.85968

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

The Boc-(S)-3-Amino-4-(3-cyano-phenyl)-butyric acid, with the CAS registry number 270065-86-6, is also known as Benzenebutanoic acid,3-cyano-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaS)-. It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C₁₆H₂₀N₂O₄ and molecular weight is 304.34. What's more, its systematic name is (3S)-3-[(tert-butoxycarbonyl)amino]-4-(3-cyanophenyl)butanoic acid. It is irritant.

Physical properties of Boc-(S)-3-Amino-4-(3-cyano-phenyl)-butyric acid are: (1)ACD/LogP: 2.62; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.33; (4)ACD/LogD (pH 7.4): -0.45; (5)ACD/BCF (pH 5.5): 2.96; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.59; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 79.63 Å²; (13)Index of Refraction: 1.544; (14)Molar Refractivity: 80.13 cm³; (15)Molar Volume: 253.6 cm³; (16)Surface Tension: 52.2 dyne/cm; (17)Density: 1.19 g/cm³; (18)Flash Point: 257.2 °C; (19)Enthalpy of Vaporization: 81.14 kJ/mol; (20)Boiling Point: 501.7 °C at 760 mmHg; (21)Vapour Pressure: 6.96E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N[C@@H](Cc1cccc(C#N)c1)CC(=O)O
(2)InChI: InChI=1S/C16H20N2O4/c1-16(2,3)22-15(21)18-13(9-14(19)20)8-11-5-4-6-12(7-11)10-17/h4-7,13H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
(3)InChIKey: CYGNMSRSGBBZOE-ZDUSSCGKSA-N

Product Name

BOC-(S)-3-AMINO-4-(3-CYANO-PHENYL)-BUTYRIC ACID

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

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