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

• ChemBase ID: 215234
• Molecular Formular: C21H22N4O5
• Molecular Mass: 410.42318
• Monoisotopic Mass: 410.15901982
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O5/c1-13(20(28)29)22-19(27)16(11-14-7-3-2-4-8-14)24-21(30)25-12-18(26)23-15-9-5-6-10-17(15)25/h2-10,13,16H,11-12H2,1H3,(H,22,27)(H,23,26)(H,24,30)(H,28,29)/t13-,16-/m0/s1
• InChIKey: JCPMQVXUXGTSDW-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271144
• PubChem CID: 7097193

CALCULATED PROPERTIES

• Acid pKa: 3.61131
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.8136993
• LogD (pH = 7.4): -2.2683175
• Log P: 1.0707471
• Molar Refractivity: 108.4091 cm^3
• Polarizability: 41.08654 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds