(3S)-3-amino-3-phenylpropanoic acid

• ChemBase ID: 269813
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(C(=O)O)[C@@H](c1ccccc1)N
• Canonical SMILES: N[C@H](c1ccccc1)CC(=O)O
• InChI: InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
• InChIKey: UJOYFRCOTPUKAK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-phenylpropanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-phenylpropanoic acid
• Synonyms: (3S)-3-amino-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD01076238
• PubChem SID: 164325723
• PubChem CID: 686704

CALCULATED PROPERTIES

• Acid pKa: 4.031287
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4006002
• LogD (pH = 7.4): -1.3901439
• Log P: -1.3895189
• Molar Refractivity: 44.9856 cm^3
• Polarizability: 17.884892 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): -1.655

Product Information

• Purity: 95%