(2S)-3-methyl-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)butanoic acid

• ChemBase ID: 213970
• Molecular Formular: C13H15F3N2O4
• Molecular Mass: 320.2644096
• Monoisotopic Mass: 320.09839163
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)Nc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)Nc1ccc(cc1)OC(F)(F)F)C
• InChI: InChI=1S/C13H15F3N2O4/c1-7(2)10(11(19)20)18-12(21)17-8-3-5-9(6-4-8)22-13(14,15)16/h3-7,10H,1-2H3,(H,19,20)(H2,17,18,21)/t10-/m0/s1
• InChIKey: ALPBCKBBNXIQNJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)butanoic acid

Database IDs

• PubChem SID: 164269880
• PubChem CID: 947303

CALCULATED PROPERTIES

• Acid pKa: 3.52898
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5026444
• LogD (pH = 7.4): 0.09991433
• Log P: 3.4664412
• Molar Refractivity: 67.1388 cm^3
• Polarizability: 26.322178 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds