(2S)-4-carbamoyl-2-[(4-fluorophenyl)formamido]butanoic acid

• ChemBase ID: 280384
• Molecular Formular: C12H13FN2O4
• Molecular Mass: 268.2410232
• Monoisotopic Mass: 268.08593513
• SMILES: C(=O)(N[C@H](C(=O)O)CCC(=O)N)c1ccc(cc1)F
• Canonical SMILES: O=C(c1ccc(cc1)F)N[C@H](C(=O)O)CCC(=O)N
• InChI: InChI=1S/C12H13FN2O4/c13-8-3-1-7(2-4-8)11(17)15-9(12(18)19)5-6-10(14)16/h1-4,9H,5-6H2,(H2,14,16)(H,15,17)(H,18,19)/t9-/m0/s1
• InChIKey: KCUJDSOLGULFAG-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-carbamoyl-2-[(4-fluorophenyl)formamido]butanoic acid
• IUPAC Traditional name: (2S)-4-carbamoyl-2-[(4-fluorophenyl)formamido]butanoic acid
• Synonyms: (2S)-5-amino-2-[(4-fluorobenzoyl)amino]-5-oxopentanoic acid

Database IDs

• MDL Number: MFCD09863484
• PubChem SID: 180665915
• PubChem CID: 2369525

CALCULATED PROPERTIES

• Acid pKa: 3.4092798
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0018232
• LogD (pH = 7.4): -3.3236446
• Log P: 0.07691834
• Molar Refractivity: 63.4406 cm^3
• Polarizability: 23.966711 Å^3
• Polar Surface Area: 109.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.501

Product Information

• Purity: 95%