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

• ChemBase ID: 224403
• Molecular Formular: C15H18N2O3S
• Molecular Mass: 306.38002
• Monoisotopic Mass: 306.10381345
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C15H18N2O3S/c1-17-12-6-4-3-5-10(12)9-13(17)14(18)16-11(15(19)20)7-8-21-2/h3-6,9,11H,7-8H2,1-2H3,(H,16,18)(H,19,20)/t11-/m0/s1
• InChIKey: VDZKALSZKPCQBO-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280313
• PubChem CID: 51052357

CALCULATED PROPERTIES

• Acid pKa: 4.041349
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5183496
• LogD (pH = 7.4): -1.1466987
• Log P: 1.9881773
• Molar Refractivity: 83.561 cm^3
• Polarizability: 32.9087 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