(2S)-N-[(4-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamide

• ChemBase ID: 218385
• Molecular Formular: C22H26N4O4S
• Molecular Mass: 442.53124
• Monoisotopic Mass: 442.16747633
• SMILES: N1(C(=O)N[C@H](C(=O)NCc2ccc(cc2)OC)CCSC)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccc(cc1)OC)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H26N4O4S/c1-30-16-9-7-15(8-10-16)13-23-21(28)18(11-12-31-2)25-22(29)26-14-20(27)24-17-5-3-4-6-19(17)26/h3-10,18H,11-14H2,1-2H3,(H,23,28)(H,24,27)(H,25,29)/t18-/m0/s1
• InChIKey: YGQOKOAYZJXBRR-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]butanamide
• IUPAC Traditional name: (2S)-N-[(4-methoxyphenyl)methyl]-4-(methylsulfanyl)-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)butanamide

Database IDs

• PubChem SID: 164274295
• PubChem CID: 16408353

CALCULATED PROPERTIES

• Acid pKa: 12.287731
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5859033
• LogD (pH = 7.4): 1.585898
• Log P: 1.5859034
• Molar Refractivity: 121.3761 cm^3
• Polarizability: 46.104763 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds