3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid

C12H15BrN2O3 — CID 54967412

IUPAC3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN2O3/c1-8(9-3-2-4-10(13)7-9)15-12(18)14-6-5-11(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUOCCMTJSNOSGKD-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.28
Rot. Bonds5

About 3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid

3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid (PubChem CID 54967412) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
PubChem CID54967412
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Name3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN2O3/c1-8(9-3-2-4-10(13)7-9)15-12(18)14-6-5-11(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)(H2,14,15,18)
InChIKeyUOCCMTJSNOSGKD-UHFFFAOYSA-N
XLogP2.28
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
3-(1-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 61198838
3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 122011366
1-[1-(3-bromophenyl)ethyl]-3-(4-hydroxy-3-methylbutan-2-yl)urea
CID 111454370
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520
1-[1-(3-bromophenyl)ethyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]urea
CID 86931519
N-[1-(3-bromophenyl)ethyl]-2-methylpropanamide
CID 55029103
N-[(1S)-1-(3-bromophenyl)ethyl]-2-phenylacetamide
CID 28558064
3-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]propanoic acid
CID 81371671
N-[2-[1-(3-bromophenyl)ethylamino]-2-oxoethyl]benzamide
CID 42884462
5-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81372143

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid (CID 54967412) is 3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCC(=O)O)c1cccc(Br)c1.
What is the InChIKey of 3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid?
The InChIKey is UOCCMTJSNOSGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-8(9-3-2-4-10(13)7-9)15-12(18)14-6-5-11(16)17/h2-4,7-8H,5-6H2,1H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid?
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid has a molecular weight of 315.17 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 54967412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).