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

• ChemBase ID: 215965
• Molecular Formular: C23H24N4O7
• Molecular Mass: 468.45926
• Monoisotopic Mass: 468.16449913
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O7/c28-19-13-27(18-9-5-4-8-15(18)24-19)23(34)26-17(12-14-6-2-1-3-7-14)21(31)25-16(22(32)33)10-11-20(29)30/h1-9,16-17H,10-13H2,(H,24,28)(H,25,31)(H,26,34)(H,29,30)(H,32,33)/t16-,17+/m1/s1
• InChIKey: WVNGLSWNTBKLHM-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271875
• PubChem CID: 16406458

CALCULATED PROPERTIES

• Acid pKa: 3.3460407
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): -2.8361223
• LogD (pH = 7.4): -5.8365145
• Log P: 0.7175964
• Molar Refractivity: 119.1995 cm^3
• Polarizability: 45.363007 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds