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

• ChemBase ID: 215842
• Molecular Formular: C18H22N4O7
• Molecular Mass: 406.38988
• Monoisotopic Mass: 406.14884906
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C18H22N4O7/c1-9(2)15(16(26)20-11(17(27)28)7-14(24)25)21-18(29)22-8-13(23)19-10-5-3-4-6-12(10)22/h3-6,9,11,15H,7-8H2,1-2H3,(H,19,23)(H,20,26)(H,21,29)(H,24,25)(H,27,28)/t11-,15-/m0/s1
• InChIKey: WVSNDOHXTYNAFU-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271752
• PubChem CID: 16406379

CALCULATED PROPERTIES

• Acid pKa: 3.4234655
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.831599
• LogD (pH = 7.4): -5.853954
• Log P: -0.33989596
• Molar Refractivity: 98.8211 cm^3
• Polarizability: 37.71343 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds