3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid

C12H16N2O3 — CID 115427957

IUPAC3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-12(2,11(16)17)7-14-10(15)8-4-3-5-9(13)6-8/h3-6H,7,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGJCYQQMQQLWQNO-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.11
Rot. Bonds4

About 3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid

3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 115427957) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid
PubChem CID115427957
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1cccc(N)c1)C(=O)O
InChIInChI=1S/C12H16N2O3/c1-12(2,11(16)17)7-14-10(15)8-4-3-5-9(13)6-8/h3-6H,7,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyGJCYQQMQQLWQNO-UHFFFAOYSA-N
XLogP1.11
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.11
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

3-amino-N-(2,2-dimethyl-3-phenylpropyl)benzamide
CID 119794357
3-[(3-iodobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81368761
3-amino-N-(2,2-dimethylbutyl)benzamide
CID 103459945
3-amino-N-(2-methoxy-2-methylpropyl)benzamide
CID 115739688
3-amino-N-[2-(dimethylamino)-2-methylpropyl]benzamide;dihydrochloride
CID 119830617
3-[(3-acetamidobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 81367751
3-amino-N-(2-hydroxy-4-methoxy-2-methylbutyl)benzamide
CID 106249245
3-amino-N-[2-methyl-2-(2-methylphenyl)propyl]benzamide;hydrochloride
CID 119756892
3-[[3-(2-methoxyethoxy)benzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249413
3-amino-N-[2-(2,2-dimethylpropanoylamino)ethyl]benzamide
CID 119763189
3-amino-N-[2-methyl-2-[3-(trifluoromethyl)phenyl]propyl]benzamide
CID 119771428
tert-butyl 2-[(3-aminobenzoyl)amino]acetate
CID 20745560

Frequently Asked Questions

What is the IUPAC name of 3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid (CID 115427957) is 3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1cccc(N)c1)C(=O)O.
What is the InChIKey of 3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is GJCYQQMQQLWQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-12(2,11(16)17)7-14-10(15)8-4-3-5-9(13)6-8/h3-6H,7,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid?
3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminobenzoyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 115427957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).