(2S)-2-(1-benzofuran-2-ylformamido)-2-phenylacetic acid

• ChemBase ID: 59780
• Molecular Formular: C17H13NO4
• Molecular Mass: 295.28942
• Monoisotopic Mass: 295.0844579
• SMILES: c1(C(=O)N[C@H](C(=O)O)c2ccccc2)oc2c(c1)cccc2
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)c1cc2c(o1)cccc2
• InChI: InChI=1S/C17H13NO4/c19-16(14-10-12-8-4-5-9-13(12)22-14)18-15(17(20)21)11-6-2-1-3-7-11/h1-10,15H,(H,18,19)(H,20,21)/t15-/m0/s1
• InChIKey: OWMIDVTYGQRXQI-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(1-benzofuran-2-ylformamido)-2-phenylacetic acid
• IUPAC Traditional name: (S)-(1-benzofuran-2-ylformamido)(phenyl)acetic acid
• Synonyms: (2S)-[(1-Benzofuran-2-ylcarbonyl)amino](phenyl)-acetic acid

Database IDs

• MDL Number: MFCD18064669
• PubChem SID: 162064543
• PubChem CID: 51342243

CALCULATED PROPERTIES

• Acid pKa: 4.1214156
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1477785
• LogD (pH = 7.4): -0.54425603
• Log P: 2.5410993
• Molar Refractivity: 79.1942 cm^3
• Polarizability: 31.32928 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false