(2S)-2-[(4-fluorophenyl)formamido]-3-methylbutanoic acid

• ChemBase ID: 280383
• Molecular Formular: C12H14FNO3
• Molecular Mass: 239.2428632
• Monoisotopic Mass: 239.09577153
• SMILES: N(C(=O)c1ccc(cc1)F)[C@H](C(=O)O)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C12H14FNO3/c1-7(2)10(12(16)17)14-11(15)8-3-5-9(13)6-4-8/h3-7,10H,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1
• InChIKey: HNQZRZNWHKVZEX-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4-fluorophenyl)formamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(4-fluorophenyl)formamido]-3-methylbutanoic acid
• Synonyms: (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoic acid

Database IDs

• MDL Number: MFCD09863483
• PubChem SID: 180665914
• PubChem CID: 888785

CALCULATED PROPERTIES

• Acid pKa: 3.5255044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1573201
• LogD (pH = 7.4): -1.2431183
• Log P: 2.124507
• Molar Refractivity: 59.8236 cm^3
• Polarizability: 22.642696 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.235

Product Information

• Purity: 95%