3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid

C12H15BrN2O3 — CID 107813469

IUPAC3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
SMILESCC(C)(CN)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-12(2,6-14)11(18)15-9-5-7(10(16)17)3-4-8(9)13/h3-5H,6,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyLHPKFSSKEJGBFQ-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.07
Rot. Bonds4

About 3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid

3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid (PubChem CID 107813469) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
PubChem CID107813469
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
SMILESCC(C)(CN)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C12H15BrN2O3/c1-12(2,6-14)11(18)15-9-5-7(10(16)17)3-4-8(9)13/h3-5H,6,14H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyLHPKFSSKEJGBFQ-UHFFFAOYSA-N
XLogP2.07
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813574
3-[(3-amino-2,2,3-trimethylbutanoyl)amino]-4-bromobenzoic acid
CID 107813419
3-[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]-4-bromobenzoic acid
CID 107813530
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
3-amino-N-(2-bromo-4-fluorophenyl)-2,2-dimethylpropanamide
CID 115426126
4-bromo-3-[(3,5-dichlorobenzoyl)amino]benzoic acid
CID 107812540
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
3-amino-N-(5-bromo-2-methylphenyl)-2,2-dimethylpropanamide
CID 115426300
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-bromobenzoic acid
CID 107813532
5-[(3-amino-2,2-dimethylpropanoyl)amino]benzene-1,3-dicarboxylic acid
CID 115426556
3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid
CID 107813538
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid?
The IUPAC name of 3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid (CID 107813469) is 3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid is CC(C)(CN)C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid?
The InChIKey is LHPKFSSKEJGBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-12(2,6-14)11(18)15-9-5-7(10(16)17)3-4-8(9)13/h3-5H,6,14H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid?
3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 107813469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).