3-[(3-bromobenzoyl)-methylamino]propanoic acid

C11H12BrNO3 — CID 60989178

IUPAC3-[(3-bromobenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3/c1-13(6-5-10(14)15)11(16)8-3-2-4-9(12)7-8/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyJVNUQJTXIMOXOL-UHFFFAOYSA-N
MW286.12 g/mol
LogP2.00
Rot. Bonds4

About 3-[(3-bromobenzoyl)-methylamino]propanoic acid

3-[(3-bromobenzoyl)-methylamino]propanoic acid (PubChem CID 60989178) has the molecular formula C11H12BrNO3 and a molecular weight of 286.12 g/mol. Its IUPAC name is 3-[(3-bromobenzoyl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromobenzoyl)-methylamino]propanoic acid
PubChem CID60989178
Molecular FormulaC11H12BrNO3
Molecular Weight286.12 g/mol
Exact Mass285.00
IUPAC Name3-[(3-bromobenzoyl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1cccc(Br)c1
InChIInChI=1S/C11H12BrNO3/c1-13(6-5-10(14)15)11(16)8-3-2-4-9(12)7-8/h2-4,7H,5-6H2,1H3,(H,14,15)
InChIKeyJVNUQJTXIMOXOL-UHFFFAOYSA-N
XLogP2.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 63695423
3-bromo-N-methyl-N-(2-methylpropyl)benzamide
CID 43243440
3-bromo-N-[(4-bromophenyl)methyl]-N-methylbenzamide
CID 31145203
3-[[3-(2-amino-2-sulfanylideneethyl)benzoyl]-methylamino]propanoic acid
CID 82178968
3-bromo-N-(2-chloropropyl)-N-methylbenzamide
CID 63393941
3-bromo-N-methyl-N-(2-morpholin-4-ylethyl)benzamide
CID 110753209
3-bromo-N-[(4-hydroxyphenyl)methyl]-N-methylbenzamide
CID 47180891
3-[methyl-[3-(2H-tetrazol-5-yl)benzoyl]amino]propanoic acid
CID 60989086
3-[(4-ethylbenzoyl)-methylamino]propanoic acid
CID 60989059
3-[2-[(3-bromophenyl)methyl]butylcarbamoyl-methylamino]propanoic acid
CID 122002885
3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119232427
N-[(4-aminophenyl)methyl]-3-bromo-N-methylbenzamide
CID 43458071

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromobenzoyl)-methylamino]propanoic acid?
The IUPAC name of 3-[(3-bromobenzoyl)-methylamino]propanoic acid (CID 60989178) is 3-[(3-bromobenzoyl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(3-bromobenzoyl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(3-bromobenzoyl)-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromobenzoyl)-methylamino]propanoic acid?
The InChIKey is JVNUQJTXIMOXOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-13(6-5-10(14)15)11(16)8-3-2-4-9(12)7-8/h2-4,7H,5-6H2,1H3,(H,14,15).
What are the key properties of 3-[(3-bromobenzoyl)-methylamino]propanoic acid?
3-[(3-bromobenzoyl)-methylamino]propanoic acid has a molecular weight of 286.12 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromobenzoyl)-methylamino]propanoic acid is sourced from PubChem (CID 60989178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).