3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid

C17H25NO5 — CID 119214383

IUPAC3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)CCCC(C)(C)C)c1OC
InChIInChI=1S/C17H25NO5/c1-17(2,3)8-6-7-14(19)18-12-9-11(16(20)21)10-13(22-4)15(12)23-5/h9-10H,6-8H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyLTFDUEAMDUHZBM-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.56
Rot. Bonds7

About 3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid

3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid (PubChem CID 119214383) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
PubChem CID119214383
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Name3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(NC(=O)CCCC(C)(C)C)c1OC
InChIInChI=1S/C17H25NO5/c1-17(2,3)8-6-7-14(19)18-12-9-11(16(20)21)10-13(22-4)15(12)23-5/h9-10H,6-8H2,1-5H3,(H,18,19)(H,20,21)
InChIKeyLTFDUEAMDUHZBM-UHFFFAOYSA-N
XLogP3.56
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
CID 119214233
3,4-dimethoxy-5-[(4-methyl-4-phenylpentanoyl)amino]benzoic acid
CID 120521326
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
methyl 3,4-dimethoxy-5-[4-(methylamino)butanoylamino]benzoate
CID 119803077
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214278
3,4-dimethoxy-5-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]benzoic acid
CID 119214247
3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
CID 120606615
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3-[[2-(2,5-dimethylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214279
3-(butanoylamino)-5-chloro-4-methoxybenzoic acid
CID 25239385
4-[(6,6-dimethyl-5-oxoheptanoyl)amino]-3-methoxybenzoic acid
CID 166390559
3,4-dimethoxy-5-[[2-(2-phenylethoxy)acetyl]amino]benzoic acid
CID 119214379

Frequently Asked Questions

What is the IUPAC name of 3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid (CID 119214383) is 3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid is COc1cc(C(=O)O)cc(NC(=O)CCCC(C)(C)C)c1OC.
What is the InChIKey of 3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid?
The InChIKey is LTFDUEAMDUHZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-17(2,3)8-6-7-14(19)18-12-9-11(16(20)21)10-13(22-4)15(12)23-5/h9-10H,6-8H2,1-5H3,(H,18,19)(H,20,21).
What are the key properties of 3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid?
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid has a molecular weight of 323.39 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 119214383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).