2-formamido-3-phenylpropanoic acid

• ChemBase ID: 131773
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: c1ccc(cc1)CC(C(=O)O)NC=O
• Canonical SMILES: O=CNC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C10H11NO3/c12-7-11-9(10(13)14)6-8-4-2-1-3-5-8/h1-5,7,9H,6H2,(H,11,12)(H,13,14)
• InChIKey: NSTPXGARCQOSAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-formamido-3-phenylpropanoic acid
• IUPAC Traditional name: 2-formamido-3-phenylpropanoic acid
• Synonyms: N-Formyl-DL-phenylalanine

Database IDs

• CAS Number: 4289-95-6
• MDL Number: MFCD00063281
• PubChem SID: 162226050
• PubChem CID: 100122

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7149369
• LogD (pH = 7.4): -2.3421943
• Log P: 0.84776294
• Molar Refractivity: 50.0696 cm^3
• Polarizability: 19.442717 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9446428

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter