(2S)-2-[2-(5-methoxy-1H-indol-1-yl)acetamido]-3-methylbutanoic acid

• ChemBase ID: 222494
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: n1(c2c(cc1)cc(cc2)OC)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C16H20N2O4/c1-10(2)15(16(20)21)17-14(19)9-18-7-6-11-8-12(22-3)4-5-13(11)18/h4-8,10,15H,9H2,1-3H3,(H,17,19)(H,20,21)/t15-/m0/s1
• InChIKey: XVJAQDWGLWBAML-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-methoxy-1H-indol-1-yl)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-methoxyindol-1-yl)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164278404
• PubChem CID: 39378154

CALCULATED PROPERTIES

• Acid pKa: 4.000543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.45801166
• LogD (pH = 7.4): -1.1917863
• Log P: 1.9669721
• Molar Refractivity: 80.882 cm^3
• Polarizability: 32.656902 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds