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

• ChemBase ID: 212388
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)OC)C
• InChI: InChI=1S/C17H22N2O4/c1-5-10(2)15(17(21)22)18-16(20)14-9-11-8-12(23-4)6-7-13(11)19(14)3/h6-10,15H,5H2,1-4H3,(H,18,20)(H,21,22)/t10?,15-/m0/s1
• InChIKey: SNVWKLNNEVZRDS-WRXSAAJRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268298
• PubChem CID: 16404431

CALCULATED PROPERTIES

• Acid pKa: 3.825538
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83360106
• LogD (pH = 7.4): -0.73932964
• Log P: 2.5111415
• Molar Refractivity: 86.5321 cm^3
• Polarizability: 34.210484 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds