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

• ChemBase ID: 216130
• 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)C)Cc2ccccc2)[C@H](C(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: O=C([C@@H](NC(=O)N1[C@@H](C(C)C)C(=O)Nc2c1cccc2)Cc1ccccc1)N[C@@H](C(=O)O)C
• InChI: InChI=1S/C24H28N4O5/c1-14(2)20-22(30)26-17-11-7-8-12-19(17)28(20)24(33)27-18(13-16-9-5-4-6-10-16)21(29)25-15(3)23(31)32/h4-12,14-15,18,20H,13H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t15-,18+,20+/m1/s1
• InChIKey: AKNIFCHLBIULSW-BPAFIMBUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272040
• PubChem CID: 16406579

CALCULATED PROPERTIES

• Acid pKa: 3.5360913
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.5700555
• LogD (pH = 7.4): -0.83729017
• Log P: 2.5270066
• Molar Refractivity: 121.8986 cm^3
• Polarizability: 46.58495 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds