(2S)-2-[(6-methoxy-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 59777
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: c1([nH]c2c(c1)ccc(c2)OC)C(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)c1cc2c([nH]1)cc(cc2)OC
• InChI: InChI=1S/C15H18N2O4S/c1-21-10-4-3-9-7-13(16-12(9)8-10)14(18)17-11(15(19)20)5-6-22-2/h3-4,7-8,11,16H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t11-/m0/s1
• InChIKey: XBEQBOJIHMCZEZ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(6-methoxy-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(6-methoxy-1H-indol-2-yl)formamido]-4-(methylsulfanyl)butanoic acid
• Synonyms: N-[(6-Methoxy-1H-indol-2-yl)carbonyl]-L-methionine

Database IDs

• MDL Number: MFCD18064667
• PubChem SID: 162064540
• PubChem CID: 51342242

CALCULATED PROPERTIES

• Acid pKa: 3.672828
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.21822754
• LogD (pH = 7.4): -1.7093927
• Log P: 1.60683
• Molar Refractivity: 85.1275 cm^3
• Polarizability: 33.677414 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false