3-hydroxy-2-(phenylformamido)propanoic acid

• ChemBase ID: 261206
• Molecular Formular: C10H11NO4
• Molecular Mass: 209.19864
• Monoisotopic Mass: 209.06880784
• SMILES: C(=O)(NC(C(=O)O)CO)c1ccccc1
• Canonical SMILES: OCC(C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C10H11NO4/c12-6-8(10(14)15)11-9(13)7-4-2-1-3-5-7/h1-5,8,12H,6H2,(H,11,13)(H,14,15)
• InChIKey: MWCDMTCWMZHVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(phenylformamido)propanoic acid
• IUPAC Traditional name: 3-hydroxy-2-(phenylformamido)propanoic acid
• Synonyms: 3-hydroxy-2-(phenylformamido)propanoic acid

Database IDs

• MDL Number: MFCD01570456
• PubChem SID: 164317116
• PubChem CID: 333801

CALCULATED PROPERTIES

• Acid pKa: 3.481989
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9615933
• LogD (pH = 7.4): -3.3332896
• Log P: 0.04739976
• Molar Refractivity: 52.1553 cm^3
• Polarizability: 19.905552 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.224

Product Information

• Purity: 95%