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CAS No.: | 103365-47-5 |
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Name: | (S)-N-Boc-3-Amino-3-phenylpropanoic acid |
Article Data: | 16 |
Molecular Structure: | |
Formula: | C14H19NO4 |
Molecular Weight: | 265.309 |
Synonyms: | Benzenepropanoicacid, b-[[(1,1-dimethylethoxy)carbonyl]amino]-,(S)-;(3S)-3-[(tert-Butoxycarbonyl)amino]-3-phenylpropionic acid;(S)-3-Phenyl-3-(Boc-amino)propionic acid;(S)-3-Phenyl-3-(tert-butoxycarbonylamino)propanoic acid; |
Density: | 1.158g/cm3 |
Melting Point: | 122.9 °C |
Boiling Point: | 423.2 °C at 760 mmHg |
Flash Point: | 209.8 °C |
Appearance: | white chunks |
Safety: | 24/25 |
PSA: | 75.63000 |
LogP: | 3.11800 |
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The Benzenepropanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaS)-, with the CAS registry number 103365-47-5, is also known as (S)-N-Boc-beta-phenyl-beta-alanine. It belongs to the product categories of 3-Amino-3-phenylpropionic Acid Analogs; 3-Amino-3-phenylpropanoic Acid Analogs; API intermediates; B-Amino. This chemical's molecular formula is C14H19NO4 and formula weight is 265.30. What's more, its IUPAC name is called (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate. This chemical is white chunks. When you are using this chemical, please be cautious about it, you should avoid contacting it with skin and eyes.
Physical properties of Benzenepropanoic acid, beta-[[(1,1-dimethylethoxy)carbonyl]amino]-,(betaS)-: (1)ACD/LogP: 2.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.34; (4)ACD/LogD (pH 7.4): -0.43; (5)ACD/BCF (pH 5.5): 2.84; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.76; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6 ; (12)Flash Point: 209.8 °C; (13)Melting Point: 122.9 °C; (14)Enthalpy of Vaporization: 71.43 kJ/mol; (15)Boiling Point: 423.2 °C at 760 mmHg; (16)Vapour Pressure: 6.42E-08 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: [O-]C(=O)C[C@H](NC(=O)OC(C)(C)C)c1ccccc1
(2)InChI: InChI=1/C14H19NO4/c1-14(2,3)19-13(18)15-11(9-12(16)17)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/p-1/t11-/m0/s1
(3)InChIKey: JTNQFJPZRTURSI-FRNRPWJPBR