3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid

C13H19N3O3 — CID 112578598

IUPAC3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
SMILESCCCCN(CC(N)=O)c1c(N)cccc1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-2-3-7-16(8-11(15)17)12-9(13(18)19)5-4-6-10(12)14/h4-6H,2-3,7-8,14H2,1H3,(H2,15,17)(H,18,19)
InChIKeyWQOBVOHLGJQKMI-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.06
Rot. Bonds7

About 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid

3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid (PubChem CID 112578598) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
PubChem CID112578598
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid
SMILESCCCCN(CC(N)=O)c1c(N)cccc1C(=O)O
InChIInChI=1S/C13H19N3O3/c1-2-3-7-16(8-11(15)17)12-9(13(18)19)5-4-6-10(12)14/h4-6H,2-3,7-8,14H2,1H3,(H2,15,17)(H,18,19)
InChIKeyWQOBVOHLGJQKMI-UHFFFAOYSA-N
XLogP1.06
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic 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-[(2-amino-2-oxoethyl)-butylamino]-3-nitrobenzoic acid
CID 115932315
3-amino-2-[3-(diethylamino)propyl-ethylamino]benzoic acid
CID 102995981
3-amino-2-[propyl(2,2,2-trifluoroethyl)amino]benzoic acid
CID 112578615
methyl 3-amino-2-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103931
ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate
CID 115545550
3-amino-2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzamide
CID 112578601
2-(4,6-diamino-N-butyl-3-chloro-2-fluoroanilino)acetamide
CID 103552916
3-amino-2-[cyclopropyl(propyl)amino]benzoic acid
CID 112578032
6-(dibutylamino)naphthalene-1-carboxylic acid
CID 69135598
2-[2-(aminomethyl)-3-bromo-N-butylanilino]acetamide
CID 114879596
2-[butyl(pyrimidin-2-yl)amino]acetamide
CID 84590934
2-[butyl-[2-(N-butyl-2-carboxyanilino)ethyl]amino]benzoic acid
CID 13212636

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid?
The IUPAC name of 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid (CID 112578598) is 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid.
What is the SMILES notation for 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid?
The canonical SMILES for 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid is CCCCN(CC(N)=O)c1c(N)cccc1C(=O)O.
What is the InChIKey of 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid?
The InChIKey is WQOBVOHLGJQKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-2-3-7-16(8-11(15)17)12-9(13(18)19)5-4-6-10(12)14/h4-6H,2-3,7-8,14H2,1H3,(H2,15,17)(H,18,19).
What are the key properties of 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid?
3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.06, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-amino-2-oxoethyl)-butylamino]benzoic acid is sourced from PubChem (CID 112578598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).