(2S)-3-methyl-2-[(phenoxycarbonyl)amino]butanoic acid

• ChemBase ID: 176495
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: [C@H](NC(=O)Oc1ccccc1)(C(C)C)C(=O)O
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)Oc1ccccc1)C
• InChI: InChI=1S/C12H15NO4/c1-8(2)10(11(14)15)13-12(16)17-9-6-4-3-5-7-9/h3-8,10H,1-2H3,(H,13,16)(H,14,15)/t10-/m0/s1
• InChIKey: HVJMEAOTIUMIBJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(phenoxycarbonyl)amino]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(phenoxycarbonyl)amino]butanoic acid
• Synonyms: N-(Phenoxycarbonyl)-L-valine; N-Phenoxycarbonyl-L-valine

Database IDs

• CAS Number: 126147-70-4
• PubChem SID: 164232405
• PubChem CID: 9816135

CALCULATED PROPERTIES

• Acid pKa: 3.7012053
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.60723776
• LogD (pH = 7.4): -0.9001073
• Log P: 2.40488
• Molar Refractivity: 60.3379 cm^3
• Polarizability: 23.81406 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Methanol
• Apperance: Colourless Thick-Oil