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

• ChemBase ID: 215820
• Molecular Formular: C19H24N4O7
• Molecular Mass: 420.41646
• Monoisotopic Mass: 420.16449913
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C19H24N4O7/c1-10(2)7-12(17(27)21-13(18(28)29)8-16(25)26)22-19(30)23-9-15(24)20-11-5-3-4-6-14(11)23/h3-6,10,12-13H,7-9H2,1-2H3,(H,20,24)(H,21,27)(H,22,30)(H,25,26)(H,28,29)/t12-,13-/m0/s1
• InChIKey: ROOIHMQFVDXKHU-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271730
• PubChem CID: 16406363

CALCULATED PROPERTIES

• Acid pKa: 3.4890654
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.3582945
• LogD (pH = 7.4): -5.4003296
• Log P: 0.026718974
• Molar Refractivity: 103.4991 cm^3
• Polarizability: 39.532055 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds