3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid

C15H21NO5 — CID 120606615

IUPAC3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
SMILESCCC(CC)C(=O)Nc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C15H21NO5/c1-5-9(6-2)14(17)16-11-7-10(15(18)19)8-12(20-3)13(11)21-4/h7-9H,5-6H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyOAUPDQHXINLTFP-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.78
Rot. Bonds7

About 3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid

3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid (PubChem CID 120606615) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
PubChem CID120606615
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid
SMILESCCC(CC)C(=O)Nc1cc(C(=O)O)cc(OC)c1OC
InChIInChI=1S/C15H21NO5/c1-5-9(6-2)14(17)16-11-7-10(15(18)19)8-12(20-3)13(11)21-4/h7-9H,5-6H2,1-4H3,(H,16,17)(H,18,19)
InChIKeyOAUPDQHXINLTFP-UHFFFAOYSA-N
XLogP2.78
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dimethoxy-5-(2-methylbutanoylamino)benzoic acid
CID 119214125
3-(2-acetamidopropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214504
3-(2-butylsulfanylpropanoylamino)-4,5-dimethoxybenzoic acid
CID 119214256
3,4-dimethoxy-5-[(2-methoxyacetyl)amino]benzoic acid
CID 119214277
3,4-dimethoxy-5-(2-thiophen-2-ylpropanoylamino)benzoic acid
CID 119214268
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
3-[[3-(3-fluorophenyl)-2-methylpropanoyl]amino]-4,5-dimethoxybenzoic acid
CID 119214305
3,4-dimethoxy-5-(pent-4-enoylamino)benzoic acid
CID 119214233
3-(5,5-dimethylhexanoylamino)-4,5-dimethoxybenzoic acid
CID 119214383
N-(2-amino-4,5-dimethoxyphenyl)-2-ethylbutanamide
CID 28866736
3,4-dimethoxy-5-[[2-(2-methoxy-5-methylphenyl)acetyl]amino]benzoic acid
CID 119214247
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-4,5-dimethoxybenzoic acid
CID 119214278

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid?
The IUPAC name of 3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid (CID 120606615) is 3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid is CCC(CC)C(=O)Nc1cc(C(=O)O)cc(OC)c1OC.
What is the InChIKey of 3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid?
The InChIKey is OAUPDQHXINLTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-5-9(6-2)14(17)16-11-7-10(15(18)19)8-12(20-3)13(11)21-4/h7-9H,5-6H2,1-4H3,(H,16,17)(H,18,19).
What are the key properties of 3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid?
3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylbutanoylamino)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 120606615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).