4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid

C13H18N2O3 — CID 63116322

IUPAC4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid
SMILESCC(C)(C)CC(=O)Nc1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-13(2,3)7-11(16)15-10-6-8(14)4-5-9(10)12(17)18/h4-6H,7,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUNSHODRYJISJPK-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.34
Rot. Bonds3

About 4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid

4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid (PubChem CID 63116322) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid
PubChem CID63116322
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid
SMILESCC(C)(C)CC(=O)Nc1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-13(2,3)7-11(16)15-10-6-8(14)4-5-9(10)12(17)18/h4-6H,7,14H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyUNSHODRYJISJPK-UHFFFAOYSA-N
XLogP2.34
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(3-methylpentanoylamino)benzoic acid
CID 114873524
N-[2-(5-amino-2-methylanilino)-2-oxoethyl]-3,3-dimethylbutanamide
CID 120569254
4-amino-2-[[2-(4-fluorophenyl)acetyl]amino]benzoic acid
CID 63116313
4-amino-2-(3-cyclopentylpropanoylamino)benzoic acid
CID 63116323
N-(4-amino-2-nitrophenyl)-3,3-dimethylbutanamide
CID 69272436
3-(3,3-dimethylbutanoylamino)-2-methylbenzoic acid
CID 55025823
4-amino-2-(2-methylpentanoylamino)benzoic acid
CID 63116159
5-(3,3-dimethylbutanoylamino)-2,3-dihydro-1,4-benzodioxine-8-carboxylic acid
CID 69463309
4-chloro-2-[(3-methoxy-3-methylbutanoyl)amino]benzoic acid
CID 103018039
N-(2-amino-4-chlorophenyl)-3,3-dimethylbutanamide
CID 16781358
N-(2-amino-4,5-dimethylphenyl)-3,3-dimethylbutanamide
CID 28691585
4-amino-2-(3,3-dimethylbutan-2-ylamino)benzamide
CID 113457683

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid?
The IUPAC name of 4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid (CID 63116322) is 4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid.
What is the SMILES notation for 4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid?
The canonical SMILES for 4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid is CC(C)(C)CC(=O)Nc1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid?
The InChIKey is UNSHODRYJISJPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)7-11(16)15-10-6-8(14)4-5-9(10)12(17)18/h4-6H,7,14H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid?
4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(3,3-dimethylbutanoylamino)benzoic acid is sourced from PubChem (CID 63116322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).