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

• ChemBase ID: 215901
• Molecular Formular: C27H26N4O6
• Molecular Mass: 502.51854
• Monoisotopic Mass: 502.18523457
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc2ccc(cc2)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)Cc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C27H26N4O6/c32-19-12-10-18(11-13-19)15-22(26(35)36)29-25(34)21(14-17-6-2-1-3-7-17)30-27(37)31-16-24(33)28-20-8-4-5-9-23(20)31/h1-13,21-22,32H,14-16H2,(H,28,33)(H,29,34)(H,30,37)(H,35,36)/t21-,22-/m0/s1
• InChIKey: CDTRAUQXAAZAQN-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271811
• PubChem CID: 16406417

CALCULATED PROPERTIES

• Acid pKa: 3.5636022
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 0.49301437
• LogD (pH = 7.4): -0.9352746
• Log P: 2.4235082
• Molar Refractivity: 135.009 cm^3
• Polarizability: 51.262276 Å^3
• Polar Surface Area: 148.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds