(2S)-2-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 216154
• Molecular Formular: C22H32N4O5S
• Molecular Mass: 464.57828
• Monoisotopic Mass: 464.20934114
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)C(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2
• InChI: InChI=1S/C22H32N4O5S/c1-12(2)17(19(27)24-15(21(29)30)10-11-32-5)25-22(31)26-16-9-7-6-8-14(16)23-20(28)18(26)13(3)4/h6-9,12-13,15,17-18H,10-11H2,1-5H3,(H,23,28)(H,24,27)(H,25,31)(H,29,30)/t15-,17-,18-/m0/s1
• InChIKey: JZRPXJIQVCQIPT-SZMVWBNQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-3-methyl-2-{[(2S)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}butanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-methylbutanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164272064
• PubChem CID: 16406599

CALCULATED PROPERTIES

• Acid pKa: 3.6418157
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.5546008
• LogD (pH = 7.4): -0.91838956
• Log P: 2.4096038
• Molar Refractivity: 123.3639 cm^3
• Polarizability: 47.444023 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