(2S)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]-4-methylpentanoic acid

• ChemBase ID: 221381
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: n1(c2c(cc1)cc(cc2)OC)CCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)ccn2CCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C18H24N2O4/c1-12(2)10-15(18(22)23)19-17(21)7-9-20-8-6-13-11-14(24-3)4-5-16(13)20/h4-6,8,11-12,15H,7,9-10H2,1-3H3,(H,19,21)(H,22,23)/t15-/m0/s1
• InChIKey: NAGAJTRNGMPAGM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(5-methoxy-1H-indol-1-yl)propanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[3-(5-methoxyindol-1-yl)propanamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164277291
• PubChem CID: 29147214

CALCULATED PROPERTIES

• Acid pKa: 4.108833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1652833
• LogD (pH = 7.4): -0.5227662
• Log P: 2.5705998
• Molar Refractivity: 90.2594 cm^3
• Polarizability: 36.33692 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