5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid

C13H16N2O5 — CID 115426556

IUPAC5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)(CN)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H16N2O5/c1-13(2,6-14)12(20)15-9-4-7(10(16)17)3-8(5-9)11(18)19/h3-5H,6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyQQPXVCKMZOWBTO-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.01
Rot. Bonds5

About 5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid

5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid (PubChem CID 115426556) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid
PubChem CID115426556
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid
SMILESCC(C)(CN)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C13H16N2O5/c1-13(2,6-14)12(20)15-9-4-7(10(16)17)3-8(5-9)11(18)19/h3-5H,6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19)
InChIKeyQQPXVCKMZOWBTO-UHFFFAOYSA-N
XLogP1.01
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,2-dimethylpropanoylamino)benzene-1,3-dicarboxylic acid
CID 749542
N-(3-acetylphenyl)-3-amino-2,2-dimethylpropanamide
CID 81484636
3-amino-N-(3,5-dichloro-4-fluorophenyl)-2,2-dimethylpropanamide
CID 107574504
5-[(3-amino-2,2-dimethylpropanoyl)amino]-2-methylbenzoic acid
CID 113307660
3-amino-N-(3-hydroxy-4-methylphenyl)-2,2-dimethylpropanamide
CID 107701407
3-[(3-amino-2,2-dimethylpropanoyl)amino]-N,N-dimethylbenzamide
CID 81490003
3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
CID 107813469
methyl N-[4-[(3-amino-2,2-dimethylpropanoyl)amino]phenyl]carbamate
CID 81490095
3-amino-N-(3-bromo-5-methoxyphenyl)-2,2-dimethylpropanamide
CID 82867396
2-[[4-[(3-amino-2,2-dimethylpropanoyl)amino]benzoyl]amino]acetic acid
CID 115426496
3-amino-2,2-dimethyl-N-(3-methylphenyl)propanamide;hydrochloride
CID 119670425
5-(carboxyamino)benzene-1,3-dicarboxylic acid
CID 18974712

Frequently Asked Questions

What is the IUPAC name of 5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid (CID 115426556) is 5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid is CC(C)(CN)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid?
The InChIKey is QQPXVCKMZOWBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(2,6-14)12(20)15-9-4-7(10(16)17)3-8(5-9)11(18)19/h3-5H,6,14H2,1-2H3,(H,15,20)(H,16,17)(H,18,19).
What are the key properties of 5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid?
5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.01, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 115426556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).