(2S)-2-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanamido]propanoic acid

• ChemBase ID: 211388
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CC(C)C
• InChI: InChI=1S/C20H27N3O5/c1-11(2)8-15(18(24)21-12(3)20(26)27)22-19(25)17-10-13-9-14(28-5)6-7-16(13)23(17)4/h6-7,9-12,15H,8H2,1-5H3,(H,21,24)(H,22,25)(H,26,27)/t12-,15-/m0/s1
• InChIKey: KCOXVVKMJNANMH-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-4-methylpentanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-4-methylpentanamido]propanoic acid

Database IDs

• PubChem SID: 164267298
• PubChem CID: 7069931

CALCULATED PROPERTIES

• Acid pKa: 3.8965528
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.28764874
• LogD (pH = 7.4): -1.3187009
• Log P: 1.8966688
• Molar Refractivity: 103.9065 cm^3
• Polarizability: 40.96281 Å^3
• Polar Surface Area: 109.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds