(2S)-2-(benzylamino)-3-hydroxypropanoic acid

• ChemBase ID: 161947
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: C([C@H](NCc1ccccc1)C(=O)O)O
• Canonical SMILES: OC[C@@H](C(=O)O)NCc1ccccc1
• InChI: InChI=1S/C10H13NO3/c12-7-9(10(13)14)11-6-8-4-2-1-3-5-8/h1-5,9,11-12H,6-7H2,(H,13,14)/t9-/m0/s1
• InChIKey: CTSBUHPWELFRGB-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(benzylamino)-3-hydroxypropanoic acid
• IUPAC Traditional name: (2S)-2-(benzylamino)-3-hydroxypropanoic acid
• Synonyms: 2-Benzylamino-3-hydroxy-propionic Acid; Benzyl-L-serine; (S)-(+)-N-Benzylserine

Database IDs

• CAS Number: 17136-45-7
• PubChem SID: 162256082
• PubChem CID: 853606

CALCULATED PROPERTIES

• Acid pKa: 1.8557137
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.9389864
• LogD (pH = 7.4): -1.9442446
• Log P: -1.9390787
• Molar Refractivity: 51.4282 cm^3
• Polarizability: 20.360851 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Off-White Solid
• Melting Point: 223-225°C

Safety Information

• Storage Condition: Refrigerator