2-amino-3-hydroxy-2-phenylpropanoic acid

• ChemBase ID: 76995
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: NC(c1ccccc1)(CO)C(=O)O
• Canonical SMILES: OCC(c1ccccc1)(C(=O)O)N
• InChI: InChI=1S/C9H11NO3/c10-9(6-11,8(12)13)7-4-2-1-3-5-7/h1-5,11H,6,10H2,(H,12,13)
• InChIKey: HFSABHOSMLOVOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxy-2-phenylpropanoic acid
• IUPAC Traditional name: 2-amino-3-hydroxy-2-phenylpropanoic acid
• Synonyms: beta-(Hydroxymethyl)-DL-phenylglycine; 2-Amino-3-hydroxy-2-phenylpropanoic acid

Database IDs

• MDL Number: MFCD09998361
• PubChem SID: 162041894
• PubChem CID: 232888

CALCULATED PROPERTIES

• Acid pKa: 2.03229
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.0860612
• LogD (pH = 7.4): -2.1133235
• Log P: -2.0860794
• Molar Refractivity: 46.6183 cm^3
• Polarizability: 18.523739 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant