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

• ChemBase ID: 215464
• Molecular Formular: C17H22N4O6
• Molecular Mass: 378.37978
• Monoisotopic Mass: 378.15393444
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C17H22N4O6/c1-9(2)14(15(24)19-11(8-22)16(25)26)20-17(27)21-7-13(23)18-10-5-3-4-6-12(10)21/h3-6,9,11,14,22H,7-8H2,1-2H3,(H,18,23)(H,19,24)(H,20,27)(H,25,26)/t11-,14-/m0/s1
• InChIKey: ZLYPVDJDOVJXGY-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271374
• PubChem CID: 7097286

CALCULATED PROPERTIES

• Acid pKa: 3.500753
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -2.735945
• LogD (pH = 7.4): -4.1201625
• Log P: -0.74499404
• Molar Refractivity: 94.3294 cm^3
• Polarizability: 35.911903 Å^3
• Polar Surface Area: 148.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds