(2S)-2-[4-(1H-indol-3-yl)butanamido]butanedioic acid

• ChemBase ID: 215417
• Molecular Formular: C16H18N2O5
• Molecular Mass: 318.32452
• Monoisotopic Mass: 318.12157169
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)N[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H18N2O5/c19-14(18-13(16(22)23)8-15(20)21)7-3-4-10-9-17-12-6-2-1-5-11(10)12/h1-2,5-6,9,13,17H,3-4,7-8H2,(H,18,19)(H,20,21)(H,22,23)/t13-/m0/s1
• InChIKey: VZPZSWBXKJFYJG-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[4-(1H-indol-3-yl)butanamido]butanedioic acid
• IUPAC Traditional name: (2S)-2-[4-(1H-indol-3-yl)butanamido]butanedioic acid

Database IDs

• PubChem SID: 164271327
• PubChem CID: 7097261

CALCULATED PROPERTIES

• Acid pKa: 3.7293675
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.6039938
• LogD (pH = 7.4): -3.6824894
• Log P: 1.4205625
• Molar Refractivity: 80.9869 cm^3
• Polarizability: 32.52264 Å^3
• Polar Surface Area: 119.49 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds