3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid

C14H19NO5 — CID 119214125

IUPAC3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
SMILESCCC(C)C(=O)Nc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C14H19NO5/c1-5-8(2)13(16)15-10-6-9(14(17)18)7-11(19-3)12(10)20-4/h6-8H,5H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyCQNIJIIINYTINV-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.39
Rot. Bonds6

About 3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid

3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid (PubChem CID 119214125) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
PubChem CID119214125
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
SMILESCCC(C)C(=O)Nc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C14H19NO5/c1-5-8(2)13(16)15-10-6-9(14(17)18)7-11(19-3)12(10)20-4/h6-8H,5H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyCQNIJIIINYTINV-UHFFFAOYSA-N
XLogP2.39
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
CID 120606615
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214504
3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214256
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214305
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid
CID 119214268
3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
CID 119214233
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
3,4-dimethoxy-5-(thiophen-3-ylmethylamino)benzoic acid
CID 167943258
N-(2-amino-4,5-dimethoxyphenyl)-2-methylbutanamide
CID 43549148
3,4-dimethoxy-5-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]benzoic acid
CID 119214201
3,4-dimethoxy-5-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]benzoic acid
CID 119214247

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid?
The IUPAC name of 3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid (CID 119214125) is 3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid.
What is the SMILES notation for 3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid?
The canonical SMILES for 3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid is CCC(C)C(=O)Nc1cc(C(=O)O)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid?
The InChIKey is CQNIJIIINYTINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-5-8(2)13(16)15-10-6-9(14(17)18)7-11(19-3)12(10)20-4/h6-8H,5H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid?
3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid has a molecular weight of 281.31 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid is sourced from PubChem (CID 119214125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).