3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid

C14H18BrNO3 — CID 120524139

IUPAC3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C(=O)N(C)CC(C)C(=O)O)c(C)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-8-6-12(15)9(2)5-11(8)13(17)16(4)7-10(3)14(18)19/h5-6,10H,7H2,1-4H3,(H,18,19)
InChIKeyDGXCQIFLNBNCSL-UHFFFAOYSA-N
MW328.21 g/mol
LogP2.86
Rot. Bonds4

About 3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid

3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 120524139) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID120524139
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Name3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C(=O)N(C)CC(C)C(=O)O)c(C)cc1Br
InChIInChI=1S/C14H18BrNO3/c1-8-6-12(15)9(2)5-11(8)13(17)16(4)7-10(3)14(18)19/h5-6,10H,7H2,1-4H3,(H,18,19)
InChIKeyDGXCQIFLNBNCSL-UHFFFAOYSA-N
XLogP2.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N,N,2,5-tetramethylbenzamide
CID 176915241
3-[(5-bromo-2-methyl-3-sulfamoylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122111706
3-[(4-bromo-2,5-dimethylbenzoyl)-propan-2-ylamino]propanoic acid
CID 120519957
2-methyl-3-[methyl-(2,4,5-trimethoxybenzoyl)amino]propanoic acid
CID 119228595
3-[(2,4-difluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008235
3-[[4-bromo-2-(trifluoromethyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 107332607
4-bromo-N-methoxy-N,2,5-trimethylbenzamide
CID 123460356
3-[(4-bromo-5-methoxycarbonyl-2-methylphenyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122093422
3-[(3-fluoro-2-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 122107756
4-bromo-2,5-dimethylbenzoic acid;ethane
CID 143667305
4-bromo-N,2,5-trimethyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 146086220
3-[(4-carbamoylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 55008504

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid (CID 120524139) is 3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid is Cc1cc(C(=O)N(C)CC(C)C(=O)O)c(C)cc1Br.
What is the InChIKey of 3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is DGXCQIFLNBNCSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-8-6-12(15)9(2)5-11(8)13(17)16(4)7-10(3)14(18)19/h5-6,10H,7H2,1-4H3,(H,18,19).
What are the key properties of 3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid?
3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 328.21 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,5-dimethylbenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120524139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).