5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid

C13H17NO3 — CID 63652956

IUPAC5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-8-5-6-9(7-10(8)11(15)16)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKeyQYDUIORUBSUZTJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.68
Rot. Bonds2

About 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid

5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid (PubChem CID 63652956) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
PubChem CID63652956
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(C)(C)C)cc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-8-5-6-9(7-10(8)11(15)16)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16)
InChIKeyQYDUIORUBSUZTJ-UHFFFAOYSA-N
XLogP2.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 55245402
2-methyl-5-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 63654554
5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid
CID 113307660
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
CID 115432532
5-[(2,5-dimethylbenzoyl)amino]-2-methylbenzoic acid
CID 63653663
5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513291
N-[3-(dimethylamino)-4-methylphenyl]-2,2-dimethylpropanamide
CID 115379519
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid
CID 102492608
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 82877012
5-[(4-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 63653506

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid (CID 63652956) is 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid is Cc1ccc(NC(=O)C(C)(C)C)cc1C(=O)O.
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid?
The InChIKey is QYDUIORUBSUZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-5-6-9(7-10(8)11(15)16)14-12(17)13(2,3)4/h5-7H,1-4H3,(H,14,17)(H,15,16).
What are the key properties of 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid?
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid has a molecular weight of 235.28 g/mol, XLogP of 2.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid is sourced from PubChem (CID 63652956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).