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

• ChemBase ID: 223637
• Molecular Formular: C16H20N2O4S
• Molecular Mass: 336.406
• Monoisotopic Mass: 336.11437813
• SMILES: n1(c2c(cc1)c(OC)ccc2)CC(=O)N[C@H](C(=O)O)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)Cn1ccc2c1cccc2OC
• InChI: InChI=1S/C16H20N2O4S/c1-22-14-5-3-4-13-11(14)6-8-18(13)10-15(19)17-12(16(20)21)7-9-23-2/h3-6,8,12H,7,9-10H2,1-2H3,(H,17,19)(H,20,21)/t12-/m0/s1
• InChIKey: NPXUKURLYKXQJJ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279547
• PubChem CID: 49652378

CALCULATED PROPERTIES

• Acid pKa: 3.8189344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.04699517
• LogD (pH = 7.4): -1.5226794
• Log P: 1.7309053
• Molar Refractivity: 88.9751 cm^3
• Polarizability: 35.724014 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds