3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid

C13H16BrNO3 — CID 54898490

IUPAC3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO3/c1-3-15(7-6-12(16)17)13(18)11-5-4-10(14)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyFFRMXPBLJOSKPT-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.69
Rot. Bonds5

About 3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid

3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid (PubChem CID 54898490) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
PubChem CID54898490
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(Br)cc1C
InChIInChI=1S/C13H16BrNO3/c1-3-15(7-6-12(16)17)13(18)11-5-4-10(14)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17)
InChIKeyFFRMXPBLJOSKPT-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-bromobenzoyl)-ethylamino]propanoic acid
CID 61007317
3-[(4-bromo-2-methylbenzoyl)-cyclopropylamino]propanoic acid
CID 60845609
3-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61205971
2-[(5-bromo-2-hydroxybenzoyl)-ethylamino]acetic acid
CID 107729311
3-[(2-bromo-5-chlorobenzoyl)-ethylamino]propanoic acid
CID 75516401
3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
3-[(4-bromo-2,6-dimethylphenyl)carbamoyl-ethylamino]propanoic acid
CID 61192110
3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid
CID 119191208
N-(2-bromoethyl)-N-ethyl-2,4-dimethylbenzamide
CID 80661347
3-[ethyl-(2-fluoro-4-hydroxybenzoyl)amino]propanoic acid
CID 107674771
N-(3-amino-3-hydroxyiminopropyl)-4-bromo-N-ethyl-2-hydroxybenzamide
CID 76922764
N-(3-amino-3-sulfanylidenepropyl)-4-bromo-2-chloro-N-ethylbenzamide
CID 54988663

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid (CID 54898490) is 3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(Br)cc1C.
What is the InChIKey of 3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid?
The InChIKey is FFRMXPBLJOSKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-3-15(7-6-12(16)17)13(18)11-5-4-10(14)8-9(11)2/h4-5,8H,3,6-7H2,1-2H3,(H,16,17).
What are the key properties of 3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid?
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid has a molecular weight of 314.18 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid is sourced from PubChem (CID 54898490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).