Basic Information | Post buying leads | Suppliers |
Name |
Boc-(S)-3-Amino-4-(3-cyanophenyl)butyric acid |
EINECS | N/A |
CAS No. | 270065-86-6 | Density | 1.2 g/cm3 |
PSA | 99.42000 | LogP | 2.85968 |
Solubility | N/A | Melting Point |
N/A |
Formula | C16H20N2O4 | Boiling Point | 501.654 °C at 760 mmHg |
Molecular Weight | 304.346 | Flash Point | 257.191 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes | N/A | |
Molecular Structure | Hazard Symbols | N/A | |
Synonyms |
Benzenebutanoic acid,3-cyano-beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaS)-;(betaS)-3-Cyano-beta-[[(tert-butoxy)carbonyl]amino]benzenebutanoic acid; |
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