(2S)-2-[(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]-3-methylbutanoic acid

• ChemBase ID: 212047
• Molecular Formular: C20H27N3O6
• Molecular Mass: 405.44488
• Monoisotopic Mass: 405.1899856
• SMILES: c1(n(c2c(c1)c(cc(c2)OC)OC)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: COc1cc(OC)cc2c1cc(n2C)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C20H27N3O6/c1-10(2)17(20(26)27)22-18(24)11(3)21-19(25)15-9-13-14(23(15)4)7-12(28-5)8-16(13)29-6/h7-11,17H,1-6H3,(H,21,25)(H,22,24)(H,26,27)/t11-,17-/m0/s1
• InChIKey: JFYKNOGXMAWFKY-GTNSWQLSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(4,6-dimethoxy-1-methyl-1H-indol-2-yl)formamido]propanamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(4,6-dimethoxy-1-methylindol-2-yl)formamido]propanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164267957
• PubChem CID: 7070002

CALCULATED PROPERTIES

• Acid pKa: 3.821241
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.30930182
• LogD (pH = 7.4): -1.880117
• Log P: 1.3723826
• Molar Refractivity: 105.6917 cm^3
• Polarizability: 41.66867 Å^3
• Polar Surface Area: 118.89 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds