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

C13H19N3O3 — CID 63119026

IUPAC3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid
SMILESCCC(C(N)=O)N(CC)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H19N3O3/c1-3-10(12(15)17)16(4-2)11-6-5-8(13(18)19)7-9(11)14/h5-7,10H,3-4,14H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyCBTJZVHDMLSFHJ-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.06
Rot. Bonds6

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

3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid (PubChem CID 63119026) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid
PubChem CID63119026
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid
SMILESCCC(C(N)=O)N(CC)c1ccc(C(=O)O)cc1N
InChIInChI=1S/C13H19N3O3/c1-3-10(12(15)17)16(4-2)11-6-5-8(13(18)19)7-9(11)14/h5-7,10H,3-4,14H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyCBTJZVHDMLSFHJ-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
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-carboxybutyl(ethyl)amino]benzoic acid
CID 83040848
3-amino-4-[(1-amino-1-oxobutan-2-yl)-methylamino]benzoic acid
CID 63117706
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-[2-hydroxyethyl(propan-2-yl)amino]benzoic acid
CID 54994936
4-amino-3-[butan-2-yl(ethyl)amino]benzoic acid
CID 82785049
3-amino-4-[methyl(2-methylbutanoyl)amino]benzoic acid
CID 63117690
3-amino-4-[ethyl(propan-2-ylsulfonyl)amino]benzoic acid
CID 63119114
3-amino-4-[[ethyl(methyl)carbamoyl]-methylamino]benzoic acid
CID 79159795
3-amino-4-[methyl(2-methylbutyl)amino]benzoic acid
CID 60989618
3-amino-4-(N-ethylanilino)benzoic acid
CID 54888270
3-amino-4-[3-[fluoro(propyl)amino]propyl-propan-2-ylamino]benzoic acid
CID 143307514
3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid
CID 55000222

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid?
The IUPAC name of 3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid (CID 63119026) is 3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid.
What is the SMILES notation for 3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid?
The canonical SMILES for 3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid is CCC(C(N)=O)N(CC)c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid?
The InChIKey is CBTJZVHDMLSFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-3-10(12(15)17)16(4-2)11-6-5-8(13(18)19)7-9(11)14/h5-7,10H,3-4,14H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid?
3-amino-4-[(1-amino-1-oxobutan-2-yl)-ethylamino]benzoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.06, 6 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)-ethylamino]benzoic acid is sourced from PubChem (CID 63119026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).