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

• ChemBase ID: 218194
• Molecular Formular: C20H23N5O3S
• Molecular Mass: 413.49332
• Monoisotopic Mass: 413.15216062
• SMILES: N1(C(=O)N[C@H](C(=O)NCc2cnccc2)CCSC)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1cccnc1)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H23N5O3S/c1-29-10-8-16(19(27)22-12-14-5-4-9-21-11-14)24-20(28)25-13-18(26)23-15-6-2-3-7-17(15)25/h2-7,9,11,16H,8,10,12-13H2,1H3,(H,22,27)(H,23,26)(H,24,28)/t16-/m0/s1
• InChIKey: WMVAMZJUWKIGAU-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274104
• PubChem CID: 16408172

CALCULATED PROPERTIES

• Acid pKa: 12.287398
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.45336387
• LogD (pH = 7.4): 0.52488315
• Log P: 0.5259023
• Molar Refractivity: 112.756 cm^3
• Polarizability: 42.69304 Å^3
• Polar Surface Area: 103.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds