3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid

C20H25NO8 — CID 3286055

IUPAC3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)NC(=O)C1=CC(Oc2ccc(C)c(C)c2)C(O)C(O)C1
InChIInChI=1S/C20H25NO8/c1-10-4-5-13(6-11(10)2)29-16-8-12(7-15(22)18(16)25)19(26)21-14(9-17(23)24)20(27)28-3/h4-6,8,14-16,18,22,25H,7,9H2,1-3H3,(H,21,26)(H,23,24)
InChIKeyJTQGXXRSBACKKP-UHFFFAOYSA-N
MW407.42 g/mol
LogP0.24
Rot. Bonds7

About 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid

3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid (PubChem CID 3286055) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid
PubChem CID3286055
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Name3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(CC(=O)O)NC(=O)C1=CC(Oc2ccc(C)c(C)c2)C(O)C(O)C1
InChIInChI=1S/C20H25NO8/c1-10-4-5-13(6-11(10)2)29-16-8-12(7-15(22)18(16)25)19(26)21-14(9-17(23)24)20(27)28-3/h4-6,8,14-16,18,22,25H,7,9H2,1-3H3,(H,21,26)(H,23,24)
InChIKeyJTQGXXRSBACKKP-UHFFFAOYSA-N
XLogP0.24
TPSA142.39 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid (CID 3286055) is 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid is COC(=O)C(CC(=O)O)NC(=O)C1=CC(Oc2ccc(C)c(C)c2)C(O)C(O)C1.
What is the InChIKey of 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is JTQGXXRSBACKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO8/c1-10-4-5-13(6-11(10)2)29-16-8-12(7-15(22)18(16)25)19(26)21-14(9-17(23)24)20(27)28-3/h4-6,8,14-16,18,22,25H,7,9H2,1-3H3,(H,21,26)(H,23,24).
What are the key properties of 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid?
3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 407.42 g/mol, XLogP of 0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dimethylphenoxy)-4,5-dihydroxycyclohexene-1-carbonyl]amino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 3286055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).