5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid

C13H18N2O3 — CID 113307660

IUPAC5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(C)(C)CN)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8-4-5-9(6-10(8)11(16)17)15-12(18)13(2,3)7-14/h4-6H,7,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyBSKWJOYWTMUGJQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.62
Rot. Bonds4

About 5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid

5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid (PubChem CID 113307660) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid
PubChem CID113307660
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(C)(C)CN)cc1C(=O)O
InChIInChI=1S/C13H18N2O3/c1-8-4-5-9(6-10(8)11(16)17)15-12(18)13(2,3)7-14/h4-6H,7,14H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyBSKWJOYWTMUGJQ-UHFFFAOYSA-N
XLogP1.62
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 55245402
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
CID 115432532
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
3-amino-N-(3-hydroxy-4-methylphenyl)-2,2-dimethylpropanamide
CID 107701407
2-methyl-5-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 63654554
N-(3-acetamido-4-methylphenyl)-3-amino-2,2-dimethylpropanamide;hydrochloride
CID 119711356
5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid
CID 115426556
3-amino-2,2-dimethyl-N-(3-methylphenyl)propanamide;hydrochloride
CID 119670425
3-amino-N-(5-bromo-2-methylphenyl)-2,2-dimethylpropanamide
CID 115426300
5-(7-aminoheptanoylamino)-2-methylbenzoic acid
CID 63652626
3-chloro-N-(3-chloro-4-methylphenyl)-2,2-dimethylpropanamide
CID 63679947
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylbenzoic acid
CID 82877012

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid (CID 113307660) is 5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)C(C)(C)CN)cc1C(=O)O.
What is the InChIKey of 5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid?
The InChIKey is BSKWJOYWTMUGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-4-5-9(6-10(8)11(16)17)15-12(18)13(2,3)7-14/h4-6H,7,14H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid?
5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 113307660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).