methyl (2S)-2-[(1-methyl-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 222954
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C16H20N2O3S/c1-18-13-7-5-4-6-11(13)10-14(18)15(19)17-12(8-9-22-3)16(20)21-2/h4-7,10,12H,8-9H2,1-3H3,(H,17,19)/t12-/m0/s1
• InChIKey: LXVWCJHPZOVPRI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278864
• PubChem CID: 45490597

CALCULATED PROPERTIES

• Acid pKa: 15.931042
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1340714
• LogD (pH = 7.4): 2.1340714
• Log P: 2.1340714
• Molar Refractivity: 88.3301 cm^3
• Polarizability: 35.00262 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds