3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid

C12H17N3O3 — CID 63117706

IUPAC3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
SMILESCCC(C(N)=O)N(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H17N3O3/c1-3-9(11(14)16)15(2)10-5-4-7(12(17)18)6-8(10)13/h4-6,9H,3,13H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyTZWHLRJLDZXSIY-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.67
Rot. Bonds5

About 3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid

3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid (PubChem CID 63117706) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
PubChem CID63117706
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
SMILESCCC(C(N)=O)N(C)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H17N3O3/c1-3-9(11(14)16)15(2)10-5-4-7(12(17)18)6-8(10)13/h4-6,9H,3,13H2,1-2H3,(H2,14,16)(H,17,18)
InChIKeyTZWHLRJLDZXSIY-UHFFFAOYSA-N
XLogP0.67
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.67
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-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid
CID 63119026
3-amino-4-[methyl(1-methylsulfanylbutan-2-yl)amino]benzoic acid
CID 112663507
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-amino-4-[1-cyanopropan-2-yl(methyl)amino]benzoic acid
CID 63228412
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
5-amino-2-[1-carboxypropyl(methyl)amino]benzoic acid
CID 64660956
3-amino-4-[1-carboxybutyl(ethyl)amino]benzoic acid
CID 83040848
2-(4-carbamoyl-2-chloro-N-methylanilino)butanoic acid
CID 55182350
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[bis(2-amino-2-oxoethyl)amino]benzoic acid
CID 55154919

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid (CID 63117706) is 3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid is CCC(C(N)=O)N(C)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid?
The InChIKey is TZWHLRJLDZXSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-9(11(14)16)15(2)10-5-4-7(12(17)18)6-8(10)13/h4-6,9H,3,13H2,1-2H3,(H2,14,16)(H,17,18).
What are the key properties of 3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid?
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.67, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid is sourced from PubChem (CID 63117706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).