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

• ChemBase ID: 223709
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: n1(c(cc2c1cccc2)C)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cn1c(C)cc2c1cccc2
• InChI: InChI=1S/C16H20N2O3S/c1-11-9-12-5-3-4-6-14(12)18(11)10-15(19)17-13(16(20)21)7-8-22-2/h3-6,9,13H,7-8,10H2,1-2H3,(H,17,19)(H,20,21)/t13-/m0/s1
• InChIKey: AXIYKIOGPIHRHW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279619
• PubChem CID: 49652432

CALCULATED PROPERTIES

• Acid pKa: 4.1509924
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7229662
• LogD (pH = 7.4): -0.9780576
• Log P: 2.0881379
• Molar Refractivity: 87.6616 cm^3
• Polarizability: 34.95782 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds