(2S)-4-methyl-2-[(5,6,7-trimethoxy-1-methyl-1H-indol-2-yl)formamido]pentanoic acid

• ChemBase ID: 212773
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: n1(c(cc2c1c(c(c(c2)OC)OC)OC)C(=O)N[C@H](C(=O)O)CC(C)C)C
• Canonical SMILES: COc1cc2cc(n(c2c(c1OC)OC)C)C(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C19H26N2O6/c1-10(2)7-12(19(23)24)20-18(22)13-8-11-9-14(25-4)16(26-5)17(27-6)15(11)21(13)3/h8-10,12H,7H2,1-6H3,(H,20,22)(H,23,24)/t12-/m0/s1
• InChIKey: LDPWSFCBKVSBMX-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-[(5,6,7-trimethoxy-1-methyl-1H-indol-2-yl)formamido]pentanoic acid
• IUPAC Traditional name: (2S)-4-methyl-2-[(5,6,7-trimethoxy-1-methylindol-2-yl)formamido]pentanoic acid

Database IDs

• PubChem SID: 164268683
• PubChem CID: 7070077

CALCULATED PROPERTIES

• Acid pKa: 3.340173
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.026833458
• LogD (pH = 7.4): -1.2994348
• Log P: 2.1178453
• Molar Refractivity: 99.5355 cm^3
• Polarizability: 39.285366 Å^3
• Polar Surface Area: 99.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds