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

C21H26N2O6 — CID 135627423

IUPAC3-[[(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
SMILESCC1(C)CC(=O)C(=C(/O)CCc2noc3c2C(=O)CCC3)/C(=N/CCC(=O)O)C1
InChIInChI=1S/C21H26N2O6/c1-21(2)10-13(22-9-8-18(27)28)19(16(26)11-21)15(25)7-6-12-20-14(24)4-3-5-17(20)29-23-12/h25H,3-11H2,1-2H3,(H,27,28)/b19-15+,22-13+
InChIKeySEBHILNFUVLFFN-QANUSRJOSA-N
MW402.45 g/mol
LogP3.24
Rot. Bonds6

About 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

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 (PubChem CID 135627423) has the molecular formula C21H26N2O6 and a molecular weight of 402.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[(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
PubChem CID135627423
Molecular FormulaC21H26N2O6
Molecular Weight402.45 g/mol
Exact Mass402.18
IUPAC Name3-[[(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
SMILESCC1(C)CC(=O)C(=C(/O)CCc2noc3c2C(=O)CCC3)/C(=N/CCC(=O)O)C1
InChIInChI=1S/C21H26N2O6/c1-21(2)10-13(22-9-8-18(27)28)19(16(26)11-21)15(25)7-6-12-20-14(24)4-3-5-17(20)29-23-12/h25H,3-11H2,1-2H3,(H,27,28)/b19-15+,22-13+
InChIKeySEBHILNFUVLFFN-QANUSRJOSA-N
XLogP3.24
TPSA130.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.24
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'}

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Related Compounds

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
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
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
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-[3-hydroxy-3-[2-(1-hydroxybutan-2-ylimino)-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540029
3-[3-hydroxy-3-[2-(4-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540037
3-[3-hydroxy-3-[2-(2-methoxyphenyl)imino-4,4-dimethyl-6-oxocyclohexylidene]propyl]-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135540035
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-(2-tert-butylimino-6-oxocyclohexylidene)-3-hydroxypropyl]-6,6-dimethyl-5,7-dihydro-1,2-benzoxazol-4-one
CID 135539910
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)CC(=O)C(=C(/O)CCc2noc3c2C(=O)CCC3)/C(=N/CCC(=O)O)C1.
What is the InChIKey of 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?
The InChIKey is SEBHILNFUVLFFN-QANUSRJOSA-N. The full InChI is InChI=1S/C21H26N2O6/c1-21(2)10-13(22-9-8-18(27)28)19(16(26)11-21)15(25)7-6-12-20-14(24)4-3-5-17(20)29-23-12/h25H,3-11H2,1-2H3,(H,27,28)/b19-15+,22-13+.
What are the key properties of 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?
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 has a molecular weight of 402.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135627423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).