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

• ChemBase ID: 216663
• Molecular Formular: C21H30N4O6
• Molecular Mass: 434.4861
• Monoisotopic Mass: 434.2165347
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(C)C)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C21H30N4O6/c1-10(2)15(18(27)23-16(12(5)26)20(29)30)24-21(31)25-14-9-7-6-8-13(14)22-19(28)17(25)11(3)4/h6-12,15-17,26H,1-5H3,(H,22,28)(H,23,27)(H,24,31)(H,29,30)/t12?,15-,16-,17-/m0/s1
• InChIKey: UVELKMNWTXVIMC-CPWCDSSXSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272573
• PubChem CID: 16406918

CALCULATED PROPERTIES

• Acid pKa: 3.483369
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.87981755
• LogD (pH = 7.4): -2.2524543
• Log P: 1.1278405
• Molar Refractivity: 112.2377 cm^3
• Polarizability: 43.211014 Å^3
• Polar Surface Area: 148.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds