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CAS No.: | 190190-47-7 |
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Name: | BOC-(S)-3-AMINO-4-(2-THIENYL)-BUTYRIC ACID |
Molecular Structure: | |
Formula: | C13H19NO4S |
Molecular Weight: | 285.3593 |
Synonyms: | 2-Thiophenebutanoicacid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-,(S)- (9CI); |
Density: | 1.216 g/cm3 |
Boiling Point: | 449.3 °C at 760 mmHg |
Flash Point: | 225.6 °C |
PSA: | 103.87000 |
LogP: | 3.04950 |
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The 2-Thiophenebutanoicacid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaS)-, with the CAS registry number 190190-47-7, is also known as Boc-(S)-3-Amino-4-(2-thienyl)-butyric acid. It belongs to the product categories of 3-Amino-4-phenylbutanoic Acid Analogs; B-Amino. This chemical's molecular formula is C13H19NO4S and molecular weight is 285.3593. Its systematic name is called (3S)-3-[(tert-butoxycarbonyl)amino]-4-thiophen-2-ylbutanoic acid.
Physical properties of 2-Thiophenebutanoicacid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaS)-: (1)ACD/LogP: 2.86; (2)ACD/LogD (pH 5.5): 1.57; (3)ACD/LogD (pH 7.4): -0.21; (4)ACD/BCF (pH 5.5): 4.5; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 43.96; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 7; (11)Index of Refraction: 1.538; (12)Molar Refractivity: 73.47 cm3; (13)Molar Volume: 234.6 cm3; (14)Surface Tension: 46.4 dyne/cm; (15)Density: 1.216 g/cm3; (16)Flash Point: 225.6 °C; (17)Enthalpy of Vaporization: 74.61 kJ/mol; (18)Boiling Point: 449.3 °C at 760 mmHg; (19)Vapour Pressure: 7.35E-09 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](Cc1sccc1)CC(=O)O
(2)InChI: InChI=1/C13H19NO4S/c1-13(2,3)18-12(17)14-9(8-11(15)16)7-10-5-4-6-19-10/h4-6,9H,7-8H2,1-3H3,(H,14,17)(H,15,16)/t9-/m1/s1
(3)InChIKey: USQYZXFFROGLRS-SECBINFHBT