1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid

C18H23NO5 — CID 139596673

IUPAC1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCC(NC(=O)C(=O)c2cc(C)ccc2C)(C(=O)O)CC1
InChIInChI=1S/C18H23NO5/c1-11-4-5-12(2)14(10-11)15(20)16(21)19-18(17(22)23)8-6-13(24-3)7-9-18/h4-5,10,13H,6-9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyPSPLIDSCFRZXPG-UHFFFAOYSA-N
MW333.38 g/mol
LogP2.01
Rot. Bonds5

About 1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid

1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid (PubChem CID 139596673) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid
PubChem CID139596673
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCC(NC(=O)C(=O)c2cc(C)ccc2C)(C(=O)O)CC1
InChIInChI=1S/C18H23NO5/c1-11-4-5-12(2)14(10-11)15(20)16(21)19-18(17(22)23)8-6-13(24-3)7-9-18/h4-5,10,13H,6-9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyPSPLIDSCFRZXPG-UHFFFAOYSA-N
XLogP2.01
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid (CID 139596673) is 1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid is COC1CCC(NC(=O)C(=O)c2cc(C)ccc2C)(C(=O)O)CC1.
What is the InChIKey of 1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid?
The InChIKey is PSPLIDSCFRZXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO5/c1-11-4-5-12(2)14(10-11)15(20)16(21)19-18(17(22)23)8-6-13(24-3)7-9-18/h4-5,10,13H,6-9H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid?
1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid has a molecular weight of 333.38 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,5-dimethylphenyl)-2-oxoacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 139596673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).