(2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 211761
• Molecular Formular: C17H22N2O5S
• Molecular Mass: 366.43198
• Monoisotopic Mass: 366.12494281
• SMILES: n1(c(cc2c1c(ccc2OC)OC)C(=O)N[C@H](C(=O)O)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc2c(n1C)c(OC)ccc2OC
• InChI: InChI=1S/C17H22N2O5S/c1-19-12(16(20)18-11(17(21)22)7-8-25-4)9-10-13(23-2)5-6-14(24-3)15(10)19/h5-6,9,11H,7-8H2,1-4H3,(H,18,20)(H,21,22)/t11-/m0/s1
• InChIKey: ZIRGEXFYDBRREA-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(4,7-dimethoxy-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(4,7-dimethoxy-1-methylindol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164267671
• PubChem CID: 7069969

CALCULATED PROPERTIES

• Acid pKa: 3.478499
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33951226
• LogD (pH = 7.4): -1.7088643
• Log P: 1.6728348
• Molar Refractivity: 96.4874 cm^3
• Polarizability: 37.978657 Å^3
• Polar Surface Area: 89.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds