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

• ChemBase ID: 226232
• Molecular Formular: C18H23N3O4S
• Molecular Mass: 377.45792
• Monoisotopic Mass: 377.14092723
• SMILES: n1(c(=O)c(nc2c1cccc2)CCC(=O)N[C@H](C(=O)OC)CCSC)C
• Canonical SMILES: CSCC[C@@H](C(=O)OC)NC(=O)CCc1nc2ccccc2n(c1=O)C
• InChI: InChI=1S/C18H23N3O4S/c1-21-15-7-5-4-6-12(15)19-13(17(21)23)8-9-16(22)20-14(10-11-26-3)18(24)25-2/h4-7,14H,8-11H2,1-3H3,(H,20,22)/t14-/m0/s1
• InChIKey: GJNAXFUEDHKHMD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282142
• PubChem CID: 71692196

CALCULATED PROPERTIES

• Acid pKa: 12.175228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1786486
• LogD (pH = 7.4): 1.1786805
• Log P: 1.1786876
• Molar Refractivity: 102.119 cm^3
• Polarizability: 38.677376 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds