methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate

• ChemBase ID: 199995
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H23N3O3S/c1-23-16(21)15(8-10-24-2)20-17(22)18-9-7-12-11-19-14-6-4-3-5-13(12)14/h3-6,11,15,19H,7-10H2,1-2H3,(H2,18,20,22)/t15-/m0/s1
• InChIKey: NKQIPIKYKJRORO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-({[2-(1H-indol-3-yl)ethyl]carbamoyl}amino)-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164255905
• PubChem CID: 1804630

CALCULATED PROPERTIES

• Acid pKa: 14.853954
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.0394845
• LogD (pH = 7.4): 2.0394845
• Log P: 2.0394845
• Molar Refractivity: 95.8264 cm^3
• Polarizability: 38.269012 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds