(2S)-2-(furan-2-ylformamido)-3-phenylpropanoic acid

• ChemBase ID: 280385
• Molecular Formular: C14H13NO4
• Molecular Mass: 259.25732
• Monoisotopic Mass: 259.0844579
• SMILES: C(=O)(N[C@H](C(=O)O)Cc1ccccc1)c1occc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)c1ccco1)Cc1ccccc1
• InChI: InChI=1S/C14H13NO4/c16-13(12-7-4-8-19-12)15-11(14(17)18)9-10-5-2-1-3-6-10/h1-8,11H,9H2,(H,15,16)(H,17,18)/t11-/m0/s1
• InChIKey: FRQFNSRFSXTHII-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(furan-2-ylformamido)-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-(furan-2-ylformamido)-3-phenylpropanoic acid
• Synonyms: (2S)-2-(2-furoylamino)-3-phenylpropanoic acid

Database IDs

• MDL Number: MFCD08483640
• PubChem SID: 180665916
• PubChem CID: 2135868

CALCULATED PROPERTIES

• Acid pKa: 3.9046142
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.20963459
• LogD (pH = 7.4): -1.4003186
• Log P: 1.8108827
• Molar Refractivity: 67.6215 cm^3
• Polarizability: 25.711514 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.557

Product Information

• Purity: 95%