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

• ChemBase ID: 216237
• Molecular Formular: C30H32N4O5
• Molecular Mass: 528.59888
• Monoisotopic Mass: 528.23727014
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc2ccccc2)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)Cc1ccccc1
• InChI: InChI=1S/C30H32N4O5/c1-19(2)26-28(36)31-22-15-9-10-16-25(22)34(26)30(39)33-23(17-20-11-5-3-6-12-20)27(35)32-24(29(37)38)18-21-13-7-4-8-14-21/h3-16,19,23-24,26H,17-18H2,1-2H3,(H,31,36)(H,32,35)(H,33,39)(H,37,38)/t23-,24-,26-/m0/s1
• InChIKey: JBQIHOASDQXPJU-GNKBHMEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272147
• PubChem CID: 16406652

CALCULATED PROPERTIES

• Acid pKa: 3.660184
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.3460665
• LogD (pH = 7.4): 0.86224747
• Log P: 4.183333
• Molar Refractivity: 146.5176 cm^3
• Polarizability: 56.14517 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds