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

• ChemBase ID: 211525
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C16H20N2O4S/c1-18-13-5-4-11(22-2)8-10(13)9-14(18)15(19)17-12(16(20)21)6-7-23-3/h4-5,8-9,12H,6-7H2,1-3H3,(H,17,19)(H,20,21)/t12-/m0/s1
• InChIKey: DIADKULYCQXBOP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(5-methoxy-1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(5-methoxy-1-methylindol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164267435
• PubChem CID: 7069942

CALCULATED PROPERTIES

• Acid pKa: 3.7332058
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.06377732
• LogD (pH = 7.4): -1.4612848
• Log P: 1.830506
• Molar Refractivity: 90.0242 cm^3
• Polarizability: 35.435883 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds