(2S)-2-({[2-(trifluoromethyl)phenyl]carbamoyl}amino)propanoic acid

• ChemBase ID: 214374
• Molecular Formular: C11H11F3N2O3
• Molecular Mass: 276.2118496
• Monoisotopic Mass: 276.07217688
• SMILES: C(c1c(NC(=O)N[C@H](C(=O)O)C)cccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccccc1C(F)(F)F)N[C@H](C(=O)O)C
• InChI: InChI=1S/C11H11F3N2O3/c1-6(9(17)18)15-10(19)16-8-5-3-2-4-7(8)11(12,13)14/h2-6H,1H3,(H,17,18)(H2,15,16,19)/t6-/m0/s1
• InChIKey: YXUPPHQYKIMSGP-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[2-(trifluoromethyl)phenyl]carbamoyl}amino)propanoic acid
• IUPAC Traditional name: (2S)-2-({[2-(trifluoromethyl)phenyl]carbamoyl}amino)propanoic acid

Database IDs

• PubChem SID: 164270284
• PubChem CID: 5423516

CALCULATED PROPERTIES

• Acid pKa: 3.5864654
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.117271066
• LogD (pH = 7.4): -1.3220376
• Log P: 2.0256827
• Molar Refractivity: 61.0466 cm^3
• Polarizability: 21.952477 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds