4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid

C14H18BrNO3 — CID 114285495

IUPAC4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
SMILESCc1ccc(C(=O)NCCC(C)(C)C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-9-4-5-10(8-11(9)15)12(17)16-7-6-14(2,3)13(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPATHUULMSPHJSJ-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.99
Rot. Bonds5

About 4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid

4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid (PubChem CID 114285495) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
PubChem CID114285495
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid
SMILESCc1ccc(C(=O)NCCC(C)(C)C(=O)O)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-9-4-5-10(8-11(9)15)12(17)16-7-6-14(2,3)13(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyPATHUULMSPHJSJ-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285440
3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide
CID 106145102
N-(4-amino-4-oxobutyl)-3-bromo-4-methylbenzamide
CID 79466852
3-bromo-N-(5-hydroxypentyl)-4-methylbenzamide
CID 107317891
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107
3-bromo-4-methyl-N-(3-methylsulfonylpropyl)benzamide
CID 79466574
3-bromo-4-methyl-N-(2-sulfamoylethyl)benzamide
CID 71982585
3-bromo-N-[2-(ethylamino)ethyl]-4-methylbenzamide;hydrochloride
CID 119508624
3-[(3-bromo-4-methylbenzoyl)amino]-2,2,3-trimethylbutanoic acid
CID 81362189
N-(3-aminobutyl)-3-bromo-4-methylbenzamide
CID 81476590
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide
CID 79466673
2-[(3-bromo-4-methylbenzoyl)amino]ethyl carbamate
CID 83203375

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid (CID 114285495) is 4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid is Cc1ccc(C(=O)NCCC(C)(C)C(=O)O)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid?
The InChIKey is PATHUULMSPHJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-9-4-5-10(8-11(9)15)12(17)16-7-6-14(2,3)13(18)19/h4-5,8H,6-7H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid?
4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methylbenzoyl)amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114285495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).