3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid

C11H13BrN2O3 — CID 107813574

IUPAC3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
SMILESCC(C)(N)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H13BrN2O3/c1-11(2,13)10(17)14-8-5-6(9(15)16)3-4-7(8)12/h3-5H,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyPEOGNYLHQPSNGO-UHFFFAOYSA-N
MW301.14 g/mol
LogP1.82
Rot. Bonds3

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

3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid (PubChem CID 107813574) has the molecular formula C11H13BrN2O3 and a molecular weight of 301.14 g/mol. Its IUPAC name is 3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
PubChem CID107813574
Molecular FormulaC11H13BrN2O3
Molecular Weight301.14 g/mol
Exact Mass300.01
IUPAC Name3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid
SMILESCC(C)(N)C(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H13BrN2O3/c1-11(2,13)10(17)14-8-5-6(9(15)16)3-4-7(8)12/h3-5H,13H2,1-2H3,(H,14,17)(H,15,16)
InChIKeyPEOGNYLHQPSNGO-UHFFFAOYSA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-[(3-amino-2,2-dimethylpropanoyl)amino]-4-bromobenzoic acid
CID 107813469
3-[(2-amino-2-methylpropanoyl)amino]-4-chlorobenzoic acid
CID 61267024
4-bromo-3-[[4-[(2-bromo-5-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid
CID 102504163
4-bromo-3-(butanoylamino)benzoic acid
CID 91688246
3-[(3-amino-5,5-dimethylhexanoyl)amino]-4-bromobenzoic acid
CID 107813538
4-bromo-3-[(5-methylfuran-2-carbonyl)amino]benzoic acid
CID 107812493
4-bromo-3-[(4-chlorobenzoyl)amino]benzoic acid
CID 107812538
4-bromo-3-(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687022
3-[[(2R)-2-aminopentanoyl]amino]-4-bromobenzoic acid
CID 114003951
4-bromo-3-(2-methylpentan-2-ylcarbamoylamino)benzoic acid
CID 107814305

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid?
The IUPAC name of 3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid (CID 107813574) is 3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid is CC(C)(N)C(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid?
The InChIKey is PEOGNYLHQPSNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3/c1-11(2,13)10(17)14-8-5-6(9(15)16)3-4-7(8)12/h3-5H,13H2,1-2H3,(H,14,17)(H,15,16).
What are the key properties of 3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid?
3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid has a molecular weight of 301.14 g/mol, XLogP of 1.82, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-2-methylpropanoyl)amino]-4-bromobenzoic acid is sourced from PubChem (CID 107813574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).