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

• ChemBase ID: 812256
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: C(=O)(C[C@@H](c1occc1)N)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccco1)N
• InChI: InChI=1S/C7H9NO3/c8-5(4-7(9)10)6-2-1-3-11-6/h1-3,5H,4,8H2,(H,9,10)/t5-/m0/s1
• InChIKey: YIKVKIOGYSPIMP-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-amino-3-(furan-2-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-amino-3-(furan-2-yl)propanoic acid
• Synonyms: (S)-3-AMINO-3-(2-FURYL)-PROPIONIC ACID

Database IDs

• CAS Number: 131829-49-7

CALCULATED PROPERTIES

• Acid pKa: 3.5526402
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3309774
• LogD (pH = 7.4): -2.3619714
• Log P: -2.3292232
• Molar Refractivity: 37.3765 cm^3
• Polarizability: 14.8187275 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%