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

5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid
CID 113307660
methyl 5-[(2-amino-2-methylpropanoyl)amino]-2-methylbenzoate;hydrochloride
CID 119337473
2-methyl-5-[[2-methyl-2-(methylamino)propanoyl]amino]benzoic acid
CID 63654554
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
CID 115432532
2-amino-2-methyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]propanamide
CID 61265605
5-[(2,5-dimethylthiophene-3-carbonyl)amino]-2-methylbenzoic acid
CID 63654176
4-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-2-methylbenzoic acid
CID 79812206
5-[(2,5-dimethylbenzoyl)amino]-2-methylbenzoic acid
CID 63653663
5-[(2,2-difluoroacetyl)amino]-2-methylbenzoic acid
CID 103513291
2-methyl-5-[(4-methylthiophene-3-carbonyl)amino]benzoic acid
CID 79802864
4-[(2-bromo-2-methylpropanoyl)amino]phthalic acid
CID 102492608

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).