2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid

C12H13Br2NO3 — CID 107971376

IUPAC2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1cc(Br)cc(Br)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H13Br2NO3/c1-12(2,11(17)18)15(3)10(16)7-4-8(13)6-9(14)5-7/h4-6H,1-3H3,(H,17,18)
InChIKeyOMMAZNBXCHDBFT-UHFFFAOYSA-N
MW379.05 g/mol
LogP3.15
Rot. Bonds3

About 2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid

2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid (PubChem CID 107971376) has the molecular formula C12H13Br2NO3 and a molecular weight of 379.05 g/mol. Its IUPAC name is 2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid
PubChem CID107971376
Molecular FormulaC12H13Br2NO3
Molecular Weight379.05 g/mol
Exact Mass376.93
IUPAC Name2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid
SMILESCN(C(=O)c1cc(Br)cc(Br)c1)C(C)(C)C(=O)O
InChIInChI=1S/C12H13Br2NO3/c1-12(2,11(17)18)15(3)10(16)7-4-8(13)6-9(14)5-7/h4-6H,1-3H3,(H,17,18)
InChIKeyOMMAZNBXCHDBFT-UHFFFAOYSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.05
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(5-bromo-2,3-dihydro-1,4-benzodioxine-7-carbonyl)-methylamino]-2-methylpropanoic acid
CID 119200348
2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 81323987
2-[[3-(dimethylcarbamoyl)benzoyl]-methylamino]-2-methylpropanoic acid
CID 120518687
2-[(5-bromo-7-methyl-1-benzofuran-2-carbonyl)-methylamino]-2-methylpropanoic acid
CID 120686289
3-bromo-5-chloro-N-methyl-N-(2-methylbutan-2-yl)benzamide
CID 103827088
2-[(3-chloro-4-iodobenzoyl)-methylamino]-2-methylpropanoic acid
CID 103219075
3-bromo-5-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylbenzamide
CID 107939685
2-[2,3-dihydro-1,4-benzodioxine-6-carbonyl(methyl)amino]-2-methylpropanoic acid
CID 62818805
2-[(4-chloro-3-fluorobenzoyl)-methylamino]-2-methylpropanoic acid
CID 106703244
2-[(3-fluoro-4-nitrobenzoyl)-methylamino]-2-methylpropanoic acid
CID 62818856
2-[(3-methoxy-4-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 62817918
3,5-dibromo-N-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 103908249

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid (CID 107971376) is 2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid is CN(C(=O)c1cc(Br)cc(Br)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid?
The InChIKey is OMMAZNBXCHDBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Br2NO3/c1-12(2,11(17)18)15(3)10(16)7-4-8(13)6-9(14)5-7/h4-6H,1-3H3,(H,17,18).
What are the key properties of 2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid?
2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid has a molecular weight of 379.05 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromobenzoyl)-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 107971376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).