methyl (2S)-2-[2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamido]-4-(methylsulfanyl)butanoate

• ChemBase ID: 226278
• Molecular Formular: C17H21N3O4S
• Molecular Mass: 363.43134
• Monoisotopic Mass: 363.12527717
• SMILES: n1(c(=O)c(nc2c1cccc2)C)CC(=O)N[C@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)Cn1c(=O)c(C)nc2c1cccc2
• InChI: InChI=1S/C17H21N3O4S/c1-11-16(22)20(14-7-5-4-6-12(14)18-11)10-15(21)19-13(8-9-25-3)17(23)24-2/h4-7,13H,8-10H2,1-3H3,(H,19,21)/t13-/m0/s1
• InChIKey: DWOZZIYVNVVJKW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[2-(3-methyl-2-oxo-1,2-dihydroquinoxalin-1-yl)acetamido]-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: methyl (2S)-2-[2-(3-methyl-2-oxoquinoxalin-1-yl)acetamido]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164282188
• PubChem CID: 11210693

CALCULATED PROPERTIES

• Acid pKa: 11.94913
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.831792
• LogD (pH = 7.4): 0.831797
• Log P: 0.8318081
• Molar Refractivity: 97.3103 cm^3
• Polarizability: 36.84371 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds