methyl (2S)-2-[2-(3-acetyl-1H-indol-1-yl)acetamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 222434
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: n1(cc(c2c1cccc2)C(=O)C)CC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Cn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C18H22N2O4S/c1-12(21)14-10-20(16-7-5-4-6-13(14)16)11-17(22)19-15(8-9-25-3)18(23)24-2/h4-7,10,15H,8-9,11H2,1-3H3,(H,19,22)/t15-/m0/s1
• InChIKey: KCDCVNMIRYUPFM-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(3-acetyl-1H-indol-1-yl)acetamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[2-(3-acetylindol-1-yl)acetamido]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164278344
• PubChem CID: 39378089

CALCULATED PROPERTIES

• Acid pKa: 12.276704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.592118
• LogD (pH = 7.4): 1.592113
• Log P: 1.5921181
• Molar Refractivity: 97.6838 cm^3
• Polarizability: 39.038277 Å^3
• Polar Surface Area: 77.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds