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CAS No.: | 190190-48-8 |
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Name: | BOC-(R)-3-AMINO-4-(3-BENZOTHIENYL)-BUTYRIC ACID |
Molecular Structure: | |
Formula: | C17H21NO4S |
Molecular Weight: | 335.12 |
Synonyms: | Benzo[b]thiophene-3-butanoicacid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-,(R)-; |
Density: | 1.248 g/cm3 |
Boiling Point: | 529.574 °C at 760 mmHg |
Flash Point: | 274.077 °C |
PSA: | 103.87000 |
LogP: | 4.20270 |
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The Benzo[b]thiophene-3-butanoicacid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaR)-, with the CAS registry number 190190-48-8, is also known as Boc-(R)-3-Amino-4-(3-benzothienyl)-butyric acid. It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C17H21NO4S and molecular weight is 335.42. Its systematic name is called (3R)-4-(1-benzothiophen-3-yl)-3-[(tert-butoxycarbonyl)amino]butanoic acid.
Physical properties of Benzo[b]thiophene-3-butanoicacid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaR)-: (1)ACD/LogP: 5.34; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.11; (4)ACD/LogD (pH 7.4): 2.33; (5)ACD/BCF (pH 5.5): 397.75; (6)ACD/BCF (pH 7.4): 6.5; (7)ACD/KOC (pH 5.5): 1129.11; (8)ACD/KOC (pH 7.4): 18.46; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Index of Refraction: 1.595; (13)Molar Refractivity: 91.31 cm3; (14)Molar Volume: 268.7 cm3; (15)Surface Tension: 50.4 dyne/cm; (16)Density: 1.248 g/cm3; (17)Flash Point: 274.1 °C; (18)Enthalpy of Vaporization: 84.7 kJ/mol; (19)Boiling Point: 529.6 °C at 760 mmHg; (20)Vapour Pressure: 4.81E-12 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](CC(=O)O)Cc1c2ccccc2sc1
(2)InChI: InChI=1/C17H21NO4S/c1-17(2,3)22-16(21)18-12(9-15(19)20)8-11-10-23-14-7-5-4-6-13(11)14/h4-7,10,12H,8-9H2,1-3H3,(H,18,21)(H,19,20)/t12-/m1/s1
(3)InChIKey: VRUFHPBCNHYEPJ-GFCCVEGCBQ