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

C18H25NO5 — CID 139594401

IUPAC1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCC(NC(=O)C(O)c2cc(C)ccc2C)(C(=O)O)CC1
InChIInChI=1S/C18H25NO5/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/h4-5,10,13,15,20H,6-9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyBQMSZJLYWPKQFG-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.87
Rot. Bonds5

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

1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid (PubChem CID 139594401) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid
PubChem CID139594401
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid
SMILESCOC1CCC(NC(=O)C(O)c2cc(C)ccc2C)(C(=O)O)CC1
InChIInChI=1S/C18H25NO5/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/h4-5,10,13,15,20H,6-9H2,1-3H3,(H,19,21)(H,22,23)
InChIKeyBQMSZJLYWPKQFG-UHFFFAOYSA-N
XLogP1.87
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid (CID 139594401) is 1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]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-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid?
The InChIKey is BQMSZJLYWPKQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5/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/h4-5,10,13,15,20H,6-9H2,1-3H3,(H,19,21)(H,22,23).
What are the key properties of 1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid?
1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid has a molecular weight of 335.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2,5-dimethylphenyl)-2-hydroxyacetyl]amino]-4-methoxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 139594401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).