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

• ChemBase ID: 35220
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(C(=O)O)(C(c1ccccc1)O)N
• Canonical SMILES: OC(C(C(=O)O)N)c1ccccc1
• InChI: InChI=1S/C9H11NO3/c10-7(9(12)13)8(11)6-4-2-1-3-5-6/h1-5,7-8,11H,10H2,(H,12,13)
• InChIKey: VHVGNTVUSQUXPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-hydroxy-3-phenylpropanoic acid
• IUPAC Traditional name: m-tyrosine
• Synonyms: 2-Amino-3-hydroxy-3-phenylpropanoic acid; DL-β-PHENYLSERINE; 2-Amino-3-hydroxy-3-phenylpropanoic acid

Database IDs

• CAS Number: 2584-75-0; 7695-56-9
• MDL Number: MFCD00004502
• PubChem SID: 160998527
• PubChem CID: 94134

CALCULATED PROPERTIES

• Acid pKa: 2.1606095
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.102949
• LogD (pH = 7.4): -2.1159918
• Log P: -2.1032062
• Molar Refractivity: 46.3238 cm^3
• Polarizability: 18.523901 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 02101000

Crystalline
threo form