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

• ChemBase ID: 215886
• Molecular Formular: C24H28N4O5
• Molecular Mass: 452.50292
• Monoisotopic Mass: 452.20597002
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)Cc2ccccc2)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(=O)O)Cc1ccccc1)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C24H28N4O5/c1-3-15(2)21(22(30)26-18(23(31)32)13-16-9-5-4-6-10-16)27-24(33)28-14-20(29)25-17-11-7-8-12-19(17)28/h4-12,15,18,21H,3,13-14H2,1-2H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t15?,18-,21+/m1/s1
• InChIKey: HYEQZHORGPLPHC-BAMDKVGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271796
• PubChem CID: 16406407

CALCULATED PROPERTIES

• Acid pKa: 3.8038788
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.70436156
• LogD (pH = 7.4): -0.8577914
• Log P: 2.402811
• Molar Refractivity: 122.0057 cm^3
• Polarizability: 46.585148 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds