(2S)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]-4-methylpentanoic acid

• ChemBase ID: 223190
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: n1(ccc2c1c(OC)ccc2)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1cccc2c1n(CCC(=O)N[C@H](C(=O)O)CC(C)C)cc2
• InChI: InChI=1S/C18H24N2O4/c1-12(2)11-14(18(22)23)19-16(21)8-10-20-9-7-13-5-4-6-15(24-3)17(13)20/h4-7,9,12,14H,8,10-11H2,1-3H3,(H,19,21)(H,22,23)/t14-/m0/s1
• InChIKey: QUABYHYQEMEJMF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(7-methoxy-1H-indol-1-yl)propanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[3-(7-methoxyindol-1-yl)propanamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164279100
• PubChem CID: 49652046

CALCULATED PROPERTIES

• Acid pKa: 3.9308906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.99466354
• LogD (pH = 7.4): -0.6267588
• Log P: 2.5705998
• Molar Refractivity: 90.2594 cm^3
• Polarizability: 36.34314 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds