3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid

C27H30N2O6 — CID 135540306

About 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid

3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid (PubChem CID 135540306) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid
• PubChem CID: 135540306
• Molecular Formula: C27H30N2O6
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.21
• IUPAC Name: 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid
• SMILES: CC1(C)CC(=O)C(/C(CCc2noc3c2C(=O)CC(c2ccccc2)C3)=N/CCC(=O)O)=C(O)C1
• InChI: InChI=1S/C27H30N2O6/c1-27(2)14-21(31)25(22(32)15-27)18(28-11-10-24(33)34)8-9-19-26-20(30)12-17(13-23(26)35-29-19)16-6-4-3-5-7-16/h3-7,17,31H,8-15H2,1-2H3,(H,33,34)/b28-18+
• InChIKey: MSQYCOUIAPEFOT-MTDXEUNCSA-N
• XLogP: 4.64
• TPSA: 130.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid?

The IUPAC name of 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid (CID 135540306) is 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid.

What is the SMILES notation for 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid?

The canonical SMILES for 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid is CC1(C)CC(=O)C(/C(CCc2noc3c2C(=O)CC(c2ccccc2)C3)=N/CCC(=O)O)=C(O)C1.

What is the InChIKey of 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid?

The InChIKey is MSQYCOUIAPEFOT-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-27(2)14-21(31)25(22(32)15-27)18(28-11-10-24(33)34)8-9-19-26-20(30)12-17(13-23(26)35-29-19)16-6-4-3-5-7-16/h3-7,17,31H,8-15H2,1-2H3,(H,33,34)/b28-18+.

What are the key properties of 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid?

3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid has a molecular weight of 478.55 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)-3-(4-oxo-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]amino]propanoic acid is sourced from PubChem (CID 135540306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).