3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid

C13H19N3O3 — CID 55003908

IUPAC3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
SMILESCC(C)CN(CC(N)=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H19N3O3/c1-8(2)6-16(7-12(15)17)11-4-3-9(13(18)19)5-10(11)14/h3-5,8H,6-7,14H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyLQBGLLUFJVNEDS-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.91
Rot. Bonds6

About 3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid

3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid (PubChem CID 55003908) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
PubChem CID55003908
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid
SMILESCC(C)CN(CC(N)=O)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H19N3O3/c1-8(2)6-16(7-12(15)17)11-4-3-9(13(18)19)5-10(11)14/h3-5,8H,6-7,14H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyLQBGLLUFJVNEDS-UHFFFAOYSA-N
XLogP0.91
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
CID 55154919
2-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-5-chlorobenzoic acid
CID 55009627
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[ethyl(2-ethylsulfonylethyl)amino]benzoic acid
CID 63119018
4-amino-3-[bis(3-methylbutyl)amino]benzoic acid
CID 107870735
methyl 3-amino-4-[(2-amino-2-oxoethyl)-ethylamino]benzoate
CID 103103939
2-[2-amino-4-fluoro-5-methoxy-N-(2-methylpropyl)anilino]acetamide
CID 63599950
2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
CID 63669381
5-amino-2-[bis(2-methylpropyl)amino]benzoic acid
CID 61376744
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-bromo-4-[ethyl(2-methylpropyl)amino]benzoic acid
CID 82800459

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid?
The IUPAC name of 3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid (CID 55003908) is 3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid?
The canonical SMILES for 3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid is CC(C)CN(CC(N)=O)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid?
The InChIKey is LQBGLLUFJVNEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8(2)6-16(7-12(15)17)11-4-3-9(13(18)19)5-10(11)14/h3-5,8H,6-7,14H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid?
3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]benzoic acid is sourced from PubChem (CID 55003908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).