3-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]propanoic acid

• ChemBase ID: 213298
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)NCCC(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N[C@H](C(=O)NCCC(=O)O)C(C)C
• InChI: InChI=1S/C19H25N3O5/c1-11(2)17(19(26)20-8-7-16(23)24)21-18(25)15-10-12-9-13(27-4)5-6-14(12)22(15)3/h5-6,9-11,17H,7-8H2,1-4H3,(H,20,26)(H,21,25)(H,23,24)/t17-/m0/s1
• InChIKey: CFYPVHAHZDFONI-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-3-methylbutanamido]propanoic acid
• IUPAC Traditional name: 3-[(2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-3-methylbutanamido]propanoic acid

Database IDs

• PubChem SID: 164269208
• PubChem CID: 7070120

CALCULATED PROPERTIES

• Acid pKa: 4.081881
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.23274578
• LogD (pH = 7.4): -1.9119396
• Log P: 1.1983024
• Molar Refractivity: 99.434 cm^3
• Polarizability: 39.126987 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