(2S)-2-amino-3-(furan-2-yl)propanoic acid

• ChemBase ID: 77384
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: N[C@H](C(=O)O)Cc1ccco1
• Canonical SMILES: OC(=O)[C@H](Cc1ccco1)N
• InChI: InChI=1S/C7H9NO3/c8-6(7(9)10)4-5-2-1-3-11-5/h1-3,6H,4,8H2,(H,9,10)/t6-/m0/s1
• InChIKey: RXZQHZDTHUUJQJ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(furan-2-yl)propanoic acid
• Synonyms: 3-Fur-2-yl-D-alanine

Database IDs

• CAS Number: 110772-46-8
• MDL Number: MFCD01860879
• PubChem SID: 162042257
• PubChem CID: 2761503

CALCULATED PROPERTIES

• Acid pKa: 1.9870129
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3531523
• LogD (pH = 7.4): -2.3597186
• Log P: -2.3532622
• Molar Refractivity: 37.6176 cm^3
• Polarizability: 14.820438 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant