2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid

C13H18N2O5 — CID 61157131

IUPAC2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CCCN)c(C(=O)O)cc1OC
InChIInChI=1S/C13H18N2O5/c1-19-10-6-8(13(17)18)9(7-11(10)20-2)15-12(16)4-3-5-14/h6-7H,3-5,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBRABGHZDJUDSQW-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.08
Rot. Bonds7

About 2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid

2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid (PubChem CID 61157131) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
PubChem CID61157131
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid
SMILESCOc1cc(NC(=O)CCCN)c(C(=O)O)cc1OC
InChIInChI=1S/C13H18N2O5/c1-19-10-6-8(13(17)18)9(7-11(10)20-2)15-12(16)4-3-5-14/h6-7H,3-5,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyBRABGHZDJUDSQW-UHFFFAOYSA-N
XLogP1.08
TPSA110.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dimethoxy-2-(pent-4-enoylamino)benzoic acid
CID 62684146
4-amino-N-[4,5-dimethoxy-2-(piperidine-1-carbonyl)phenyl]butanamide;hydrochloride
CID 119283056
4,5-dimethoxy-2-(4-phenoxybutanoylamino)benzoic acid
CID 45428095
2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethoxybenzoic acid
CID 108795600
4,5-dimethoxy-2-[(2-propoxyacetyl)amino]benzoic acid
CID 107937657
3-(7-aminoheptanoylamino)-4-methoxybenzoic acid
CID 63743950
methyl 4,5-dimethoxy-2-[4-(methylamino)butanoylamino]benzoate;hydrochloride
CID 119677751
methyl 2-[(2-aminoacetyl)amino]-4,5-dimethoxybenzoate;hydrochloride
CID 119265007
5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
CID 43696525
2-hydrazinyl-4,5-dimethoxybenzoic acid;hydrochloride
CID 170985236
7-amino-N-(4-chloro-2,5-dimethoxyphenyl)heptanamide;hydrochloride
CID 119683375
2-(butanoylamino)-4,5-dimethoxybenzoate
CID 7165151

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid (CID 61157131) is 2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid is COc1cc(NC(=O)CCCN)c(C(=O)O)cc1OC.
What is the InChIKey of 2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid?
The InChIKey is BRABGHZDJUDSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-19-10-6-8(13(17)18)9(7-11(10)20-2)15-12(16)4-3-5-14/h6-7H,3-5,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid?
2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.08, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutanoylamino)-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 61157131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).