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

• ChemBase ID: 214782
• Molecular Formular: C21H22N4O6
• Molecular Mass: 426.42258
• Monoisotopic Mass: 426.15393444
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CO)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)N1CC(=O)Nc2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O6/c26-12-16(20(29)30)23-19(28)15(10-13-6-2-1-3-7-13)24-21(31)25-11-18(27)22-14-8-4-5-9-17(14)25/h1-9,15-16,26H,10-12H2,(H,22,27)(H,23,28)(H,24,31)(H,29,30)/t15-,16-/m0/s1
• InChIKey: VKGIMYBBMBJSKP-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270692
• PubChem CID: 16405460

CALCULATED PROPERTIES

• Acid pKa: 3.4963274
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -1.9713681
• LogD (pH = 7.4): -3.3526495
• Log P: 0.023837129
• Molar Refractivity: 109.9528 cm^3
• Polarizability: 41.749866 Å^3
• Polar Surface Area: 148.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds