methyl (2S)-3-methyl-2-{[(2R)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}pentanoate

• ChemBase ID: 216613
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: N1(C(=O)N[C@H](C(=O)OC)C(CC)C)[C@@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: CCC([C@@H](C(=O)OC)NC(=O)N1[C@H](C(C)C)C(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C19H27N3O4/c1-6-12(4)15(18(24)26-5)21-19(25)22-14-10-8-7-9-13(14)20-17(23)16(22)11(2)3/h7-12,15-16H,6H2,1-5H3,(H,20,23)(H,21,25)/t12?,15-,16+/m0/s1
• InChIKey: TYFFZFGOBHJNND-FFPFEORLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-methyl-2-{[(2R)-3-oxo-2-(propan-2-yl)-1,2,3,4-tetrahydroquinoxaline-1-carbonyl]amino}pentanoate
• IUPAC Traditional name: methyl (2S)-2-[(2R)-2-isopropyl-3-oxo-2,4-dihydroquinoxaline-1-carbonylamino]-3-methylpentanoate

Database IDs

• PubChem SID: 164272523
• PubChem CID: 16406884

CALCULATED PROPERTIES

• Acid pKa: 12.168379
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.885157
• LogD (pH = 7.4): 2.8851502
• Log P: 2.885157
• Molar Refractivity: 98.3479 cm^3
• Polarizability: 37.862347 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds