2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid

C12H14BrNO3 — CID 81110546

IUPAC2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
SMILESCc1ccc(Br)c(C(=O)N(C)C(C)C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c1-7-4-5-10(13)9(6-7)11(15)14(3)8(2)12(16)17/h4-6,8H,1-3H3,(H,16,17)
InChIKeyPOCVGTMMDAPZJZ-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.30
Rot. Bonds3

About 2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid

2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid (PubChem CID 81110546) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
PubChem CID81110546
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid
SMILESCc1ccc(Br)c(C(=O)N(C)C(C)C(=O)O)c1
InChIInChI=1S/C12H14BrNO3/c1-7-4-5-10(13)9(6-7)11(15)14(3)8(2)12(16)17/h4-6,8H,1-3H3,(H,16,17)
InChIKeyPOCVGTMMDAPZJZ-UHFFFAOYSA-N
XLogP2.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-N,5-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 80979920
2-bromo-N,5-dimethyl-N-pentan-3-ylbenzamide
CID 80979017
2-bromo-N,5-dimethyl-N-(2-methylpropyl)benzamide
CID 80980455
1-(2-bromo-5-methylphenyl)-2,3-dimethylbutan-1-one
CID 130674056
2-[(4-bromo-2-hydroxybenzoyl)-methylamino]propanoic acid
CID 62627469
2-bromo-5-methylbenzoic acid;ethane
CID 142935649
2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
CID 81117833
2-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212
2-bromo-N,N-bis(cyclopropylmethyl)-5-methylbenzamide
CID 81002456
2-[[(2-bromo-5-methylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 81110372
N-(3-amino-4-methylpentyl)-2-bromo-N,5-dimethylbenzamide
CID 115317454
2-[methyl-(5-methyl-1-benzofuran-2-carbonyl)amino]propanoic acid
CID 62627105

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid?
The IUPAC name of 2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid (CID 81110546) is 2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid is Cc1ccc(Br)c(C(=O)N(C)C(C)C(=O)O)c1.
What is the InChIKey of 2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid?
The InChIKey is POCVGTMMDAPZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-7-4-5-10(13)9(6-7)11(15)14(3)8(2)12(16)17/h4-6,8H,1-3H3,(H,16,17).
What are the key properties of 2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid?
2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-methylbenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 81110546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).