(2S)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 212209
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1(n(c2c(c1)cc(cc2)C)C)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)C
• InChI: InChI=1S/C16H20N2O3S/c1-10-4-5-13-11(8-10)9-14(18(13)2)15(19)17-12(16(20)21)6-7-22-3/h4-5,8-9,12H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t12-/m0/s1
• InChIKey: GOBBMNJYCBONRZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1,5-dimethyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(1,5-dimethylindol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164268119
• PubChem CID: 7070028

CALCULATED PROPERTIES

• Acid pKa: 3.9446208
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9388784
• LogD (pH = 7.4): -0.6883703
• Log P: 2.5015986
• Molar Refractivity: 88.6022 cm^3
• Polarizability: 34.670918 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds