5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid

C12H16N2O3 — CID 55245402

IUPAC5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(C)(C)N)cc1C(=O)O
InChIInChI=1S/C12H16N2O3/c1-7-4-5-8(6-9(7)10(15)16)14-11(17)12(2,3)13/h4-6H,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyVAIFWMYTLHWUFD-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.37
Rot. Bonds3

About 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid

5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid (PubChem CID 55245402) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid.

Molecular Properties

Compound Name5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid
PubChem CID55245402
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid
SMILESCc1ccc(NC(=O)C(C)(C)N)cc1C(=O)O
InChIInChI=1S/C12H16N2O3/c1-7-4-5-8(6-9(7)10(15)16)14-11(17)12(2,3)13/h4-6H,13H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyVAIFWMYTLHWUFD-UHFFFAOYSA-N
XLogP1.37
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

p-Acetamidobenzoic acid
CID 19266
Tamibarotene
CID 108143
Phthalanilic acid
CID 78458
Bcx-140
CID 446323
3'-Methylphthalanilic acid
CID 6821
3-Acetamidobenzoic acid
CID 48847
Kartogenin
CID 2826191
Methyl 3-(propionylamino)benzoate
CID 730634
2-(((2,3-Dimethylphenyl)amino)carbonyl)benzoic acid
CID 98770
3-Acetamidophthalic acid
CID 84885
3-(Methylamino)benzoic acid
CID 283841
2-((2-((2-Carboxybenzoyl)amino)anilino)carbonyl)benzoic acid
CID 1011264

Frequently Asked Questions

What is the IUPAC name of 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid?
The IUPAC name of 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid (CID 55245402) is 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid.
What is the SMILES notation for 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid?
The canonical SMILES for 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)C(C)(C)N)cc1C(=O)O.
What is the InChIKey of 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid?
The InChIKey is VAIFWMYTLHWUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-4-5-8(6-9(7)10(15)16)14-11(17)12(2,3)13/h4-6H,13H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid?
5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid has a molecular weight of 236.27 g/mol, XLogP of 1.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoic acid is sourced from PubChem (CID 55245402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).