3-[(4-bromobenzoyl)-ethylamino]propanoic acid

C12H14BrNO3 — CID 61007317

IUPAC3-[(4-bromobenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-2-14(8-7-11(15)16)12(17)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyVTEMJYPILMQJEZ-UHFFFAOYSA-N
MW300.15 g/mol
LogP2.39
Rot. Bonds5

About 3-[(4-bromobenzoyl)-ethylamino]propanoic acid

3-[(4-bromobenzoyl)-ethylamino]propanoic acid (PubChem CID 61007317) has the molecular formula C12H14BrNO3 and a molecular weight of 300.15 g/mol. Its IUPAC name is 3-[(4-bromobenzoyl)-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromobenzoyl)-ethylamino]propanoic acid
PubChem CID61007317
Molecular FormulaC12H14BrNO3
Molecular Weight300.15 g/mol
Exact Mass299.02
IUPAC Name3-[(4-bromobenzoyl)-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO3/c1-2-14(8-7-11(15)16)12(17)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,16)
InChIKeyVTEMJYPILMQJEZ-UHFFFAOYSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.15
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[4-(diethylcarbamoyl)benzoyl]-ethylamino]propanoic acid
CID 120685979
3-[ethyl-(4-fluorobenzoyl)amino]propanoic acid
CID 61006685
3-[(4-bromo-2-methylbenzoyl)-ethylamino]propanoic acid
CID 54898490
3-[(4-cyanobenzoyl)-ethylamino]propanoic acid
CID 54899068
3-[[1-(4-bromophenyl)pyrazole-4-carbonyl]-ethylamino]propanoic acid
CID 119190871
3-[ethyl-(4-propan-2-yloxybenzoyl)amino]propanoic acid
CID 61007975
3-[ethyl-[4-(methanesulfonamido)benzoyl]amino]propanoic acid
CID 61008573
3-[ethyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoic acid
CID 54898737
3-[[4-(butan-2-ylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119190814
4-bromo-N,N-dipentylbenzamide
CID 4599077
3-[ethyl-[4-(prop-2-ynylsulfamoyl)benzoyl]amino]propanoic acid
CID 119191082
3-[(6-bromo-1H-indole-2-carbonyl)-ethylamino]propanoic acid
CID 119191208

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromobenzoyl)-ethylamino]propanoic acid?
The IUPAC name of 3-[(4-bromobenzoyl)-ethylamino]propanoic acid (CID 61007317) is 3-[(4-bromobenzoyl)-ethylamino]propanoic acid.
What is the SMILES notation for 3-[(4-bromobenzoyl)-ethylamino]propanoic acid?
The canonical SMILES for 3-[(4-bromobenzoyl)-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromobenzoyl)-ethylamino]propanoic acid?
The InChIKey is VTEMJYPILMQJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO3/c1-2-14(8-7-11(15)16)12(17)9-3-5-10(13)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 3-[(4-bromobenzoyl)-ethylamino]propanoic acid?
3-[(4-bromobenzoyl)-ethylamino]propanoic acid has a molecular weight of 300.15 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromobenzoyl)-ethylamino]propanoic acid is sourced from PubChem (CID 61007317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).