2-amino-2-benzyl-3-hydroxypropanoic acid

• ChemBase ID: 76996
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: NC(Cc1ccccc1)(CO)C(=O)O
• Canonical SMILES: OCC(C(=O)O)(Cc1ccccc1)N
• InChI: InChI=1S/C10H13NO3/c11-10(7-12,9(13)14)6-8-4-2-1-3-5-8/h1-5,12H,6-7,11H2,(H,13,14)
• InChIKey: ZMNNAJIBOJDHAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-benzyl-3-hydroxypropanoic acid
• IUPAC Traditional name: 2-amino-2-benzyl-3-hydroxypropanoic acid
• Synonyms: DL-2-Benzylserine; 2-Amino-2-benzyl-3-hydroxypropanoic acid

Database IDs

• CAS Number: 4740-47-0
• MDL Number: MFCD01863305
• PubChem SID: 162041895
• PubChem CID: 2733900

CALCULATED PROPERTIES

• Acid pKa: 2.270052
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.7985113
• LogD (pH = 7.4): -1.8053535
• Log P: -1.7985622
• Molar Refractivity: 51.3733 cm^3
• Polarizability: 20.362608 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant