3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid

C23H30N2O6 — CID 135540162

IUPAC3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
SMILESCC1(C)CC(=O)C(=C(O)CCc2noc3c2C(=O)CC(C)(C)C3)/C(=N/CCC(=O)O)C1
InChIInChI=1S/C23H30N2O6/c1-22(2)9-14(24-8-7-19(29)30)20(16(27)10-22)15(26)6-5-13-21-17(28)11-23(3,4)12-18(21)31-25-13/h26H,5-12H2,1-4H3,(H,29,30)/b20-15?,24-14+
InChIKeyHUSYSTGXEJZDOO-LMMRBGJZSA-N
MW430.50 g/mol
LogP3.88
Rot. Bonds6

About 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid

3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid (PubChem CID 135540162) has the molecular formula C23H30N2O6 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
PubChem CID135540162
Molecular FormulaC23H30N2O6
Molecular Weight430.50 g/mol
Exact Mass430.21
IUPAC Name3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
SMILESCC1(C)CC(=O)C(=C(O)CCc2noc3c2C(=O)CC(C)(C)C3)/C(=N/CCC(=O)O)C1
InChIInChI=1S/C23H30N2O6/c1-22(2)9-14(24-8-7-19(29)30)20(16(27)10-22)15(26)6-5-13-21-17(28)11-23(3,4)12-18(21)31-25-13/h26H,5-12H2,1-4H3,(H,29,30)/b20-15?,24-14+
InChIKeyHUSYSTGXEJZDOO-LMMRBGJZSA-N
XLogP3.88
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid with MolForge

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Related Compounds

3-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135627482
3-[[(2E)-2-[1-hydroxy-3-(4-oxo-6,7-dihydro-5H-1,2-benzoxazol-3-yl)propylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135627423
3-[3-(2-tert-butylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540143
3-[3-(4,4-dimethyl-2-oxo-6-propan-2-yliminocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540141
2-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxocyclohexylidene]amino]acetic acid
CID 135539928
3-[(3Z)-3-hydroxy-3-[2-(2-hydroxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135874835
6-[[(2Z)-2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-3-oxo-5-phenylcyclohexylidene]amino]hexanoic acid
CID 135876160
3-[[(2E)-2-[(4E)-4-[2-(2-carboxyethylimino)-4,4-dimethyl-6-oxocyclohexylidene]-1,4-dihydroxybutylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid
CID 135838661
3-[3-[4,4-dimethyl-2-(2-methylphenyl)imino-6-oxocyclohexylidene]-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135540150
3-[3-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135539910
3-[3-[4,4-dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540264
3-[(3Z)-3-(2-hexylimino-4,4-dimethyl-6-oxocyclohexylidene)-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627523

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid?
The IUPAC name of 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid (CID 135540162) is 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid?
The canonical SMILES for 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid is CC1(C)CC(=O)C(=C(O)CCc2noc3c2C(=O)CC(C)(C)C3)/C(=N/CCC(=O)O)C1.
What is the InChIKey of 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid?
The InChIKey is HUSYSTGXEJZDOO-LMMRBGJZSA-N. The full InChI is InChI=1S/C23H30N2O6/c1-22(2)9-14(24-8-7-19(29)30)20(16(27)10-22)15(26)6-5-13-21-17(28)11-23(3,4)12-18(21)31-25-13/h26H,5-12H2,1-4H3,(H,29,30)/b20-15?,24-14+.
What are the key properties of 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid?
3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid has a molecular weight of 430.50 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(6,6-dimethyl-4-oxo-5,7-dihydro-1,2-benzoxazol-3-yl)-1-hydroxypropylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]propanoic acid is sourced from PubChem (CID 135540162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).