(2S)-2-[3-(3-acetyl-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 223761
• Molecular Formular: C18H22N2O4S
• Molecular Mass: 362.44328
• Monoisotopic Mass: 362.13002819
• SMILES: c1(cn(c2c1cccc2)CCC(=O)N[C@H](C(=O)O)CCSC)C(=O)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)CCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C18H22N2O4S/c1-12(21)14-11-20(16-6-4-3-5-13(14)16)9-7-17(22)19-15(18(23)24)8-10-25-2/h3-6,11,15H,7-10H2,1-2H3,(H,19,22)(H,23,24)/t15-/m0/s1
• InChIKey: OTVRPAYVXOGAPS-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[3-(3-acetyl-1H-indol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[3-(3-acetylindol-1-yl)propanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164279671
• PubChem CID: 49652469

CALCULATED PROPERTIES

• Acid pKa: 3.8976705
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.07529503
• LogD (pH = 7.4): -1.5315568
• Log P: 1.6832368
• Molar Refractivity: 97.6141 cm^3
• Polarizability: 38.786594 Å^3
• Polar Surface Area: 88.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds