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

• ChemBase ID: 215874
• Molecular Formular: C27H26N4O5
• Molecular Mass: 486.51914
• Monoisotopic Mass: 486.19031995
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc2ccccc2)Cc2ccccc2)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C27H26N4O5/c32-24-17-31(23-14-8-7-13-20(23)28-24)27(36)30-21(15-18-9-3-1-4-10-18)25(33)29-22(26(34)35)16-19-11-5-2-6-12-19/h1-14,21-22H,15-17H2,(H,28,32)(H,29,33)(H,30,36)(H,34,35)/t21-,22-/m0/s1
• InChIKey: MFFGCTAVWWFSEP-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271784
• PubChem CID: 16406398

CALCULATED PROPERTIES

• Acid pKa: 3.7252681
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.9526796
• LogD (pH = 7.4): -0.56804806
• Log P: 2.7270734
• Molar Refractivity: 133.0281 cm^3
• Polarizability: 50.63233 Å^3
• Polar Surface Area: 127.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds