5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid

C13H18N2O3 — CID 63020000

IUPAC5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)CCCN)cc(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3/c1-8-6-10(15-12(16)4-3-5-14)7-11(9(8)2)13(17)18/h6-7H,3-5,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYRUNTYVEQYYDBY-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.68
Rot. Bonds5

About 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid

5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid (PubChem CID 63020000) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid.

Molecular Properties

Compound Name5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
PubChem CID63020000
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid
SMILESCc1cc(NC(=O)CCCN)cc(C(=O)O)c1C
InChIInChI=1S/C13H18N2O3/c1-8-6-10(15-12(16)4-3-5-14)7-11(9(8)2)13(17)18/h6-7H,3-5,14H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyYRUNTYVEQYYDBY-UHFFFAOYSA-N
XLogP1.68
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

2,3-dimethyl-5-[3-(methylamino)propanoylamino]benzoic acid
CID 63021225
5-(7-aminoheptanoylamino)-2-methylbenzoic acid
CID 63652626
5-[(3-amino-3-methylbutanoyl)amino]-2,3-dimethylbenzoic acid
CID 64676851
5-acetamido-2,3-dimethylbenzoic acid
CID 63020849
4-amino-N-(4-bromo-3-methylphenyl)butanamide
CID 22692281
5-(4-aminobutanoylamino)-2-fluorobenzoic acid
CID 43712178
2,3-dimethyl-5-[(2-pyridin-4-ylacetyl)amino]benzoic acid
CID 63020674
5-(4-aminobutanoylamino)-2-bromobenzoic acid
CID 115296408
5-[[1-(aminomethyl)cyclobutanecarbonyl]amino]-2,3-dimethylbenzoic acid
CID 115448528
4-amino-N-(4-fluoro-3-methylphenyl)butanamide;hydrochloride
CID 119280533
2,3-dimethyl-5-(2-methylpropoxycarbonylamino)benzoic acid
CID 63021039
4-(4-aminobutanoylamino)-N,N,2-trimethylbenzamide
CID 119332645

Frequently Asked Questions

What is the IUPAC name of 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid?
The IUPAC name of 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid (CID 63020000) is 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid.
What is the SMILES notation for 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid?
The canonical SMILES for 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid is Cc1cc(NC(=O)CCCN)cc(C(=O)O)c1C.
What is the InChIKey of 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid?
The InChIKey is YRUNTYVEQYYDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-6-10(15-12(16)4-3-5-14)7-11(9(8)2)13(17)18/h6-7H,3-5,14H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid?
5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-aminobutanoylamino)-2,3-dimethylbenzoic acid is sourced from PubChem (CID 63020000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).