(2R)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 215986
• Molecular Formular: C20H28N4O5S
• Molecular Mass: 436.52512
• Monoisotopic Mass: 436.17804102
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCSC)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)[C@H](C(CC)C)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H28N4O5S/c1-4-12(2)17(18(26)22-14(19(27)28)9-10-30-3)23-20(29)24-11-16(25)21-13-7-5-6-8-15(13)24/h5-8,12,14,17H,4,9-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)/t12?,14-,17+/m1/s1
• InChIKey: PZDCDLRIQOKDII-CQMOFONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)pentanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164271896
• PubChem CID: 16406474

CALCULATED PROPERTIES

• Acid pKa: 3.7780664
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.32546958
• LogD (pH = 7.4): -1.8744104
• Log P: 1.397913
• Molar Refractivity: 114.4754 cm^3
• Polarizability: 43.781933 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds