5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid

C13H15NO5 — CID 749542

IUPAC5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H15NO5/c1-13(2,3)12(19)14-9-5-7(10(15)16)4-8(6-9)11(17)18/h4-6H,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyYARNUSSCRCMUME-UHFFFAOYSA-N
MW265.26 g/mol
LogP2.07
Rot. Bonds3

About 5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid

5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid (PubChem CID 749542) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is 5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
PubChem CID749542
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Name5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
SMILESCC(C)(C)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H15NO5/c1-13(2,3)12(19)14-9-5-7(10(15)16)4-8(6-9)11(17)18/h4-6H,1-3H3,(H,14,19)(H,15,16)(H,17,18)
InChIKeyYARNUSSCRCMUME-UHFFFAOYSA-N
XLogP2.07
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid
CID 115426556
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712
3,5-bis(2,2-dimethylpropanoylamino)-N-propan-2-ylbenzamide
CID 58903239
5-[(4-tert-butylbenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 17361859
5-(2-methylprop-2-enoylamino)benzene-1,3-dicarboxylic acid
CID 773544
N-(3,5-ditert-butyl-4-hydroxyphenyl)-2,2-dimethylpropanamide
CID 171977413
3-acetamido-5-tert-butylbenzoic acid
CID 59551438
5-[(2-tert-butylsulfanylacetyl)amino]benzene-1,3-dicarboxylic acid
CID 60645677
5-(2,2-dimethylpropanoylamino)-2-methylbenzoic acid
CID 63652956
3-[(2-methyl-2-methylsulfonylpropanoyl)amino]-5-methylsulfonylbenzoic acid
CID 119257906
N-(3-acetylphenyl)-3,5-bis(2,2-dimethylpropanoylamino)benzamide
CID 17171661
2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid (CID 749542) is 5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid is CC(C)(C)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid?
The InChIKey is YARNUSSCRCMUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO5/c1-13(2,3)12(19)14-9-5-7(10(15)16)4-8(6-9)11(17)18/h4-6H,1-3H3,(H,14,19)(H,15,16)(H,17,18).
What are the key properties of 5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid?
5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 749542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).