3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid

C13H17BrN2O4 — CID 122011366

IUPAC3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
SMILESCOc1cc(Br)ccc1C(C)NC(=O)NCCC(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-8(16-13(19)15-6-5-12(17)18)10-4-3-9(14)7-11(10)20-2/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyPLQWLINRUGDJEI-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.29
Rot. Bonds6

About 3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid

3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid (PubChem CID 122011366) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
PubChem CID122011366
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
SMILESCOc1cc(Br)ccc1C(C)NC(=O)NCCC(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-8(16-13(19)15-6-5-12(17)18)10-4-3-9(14)7-11(10)20-2/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19)
InChIKeyPLQWLINRUGDJEI-UHFFFAOYSA-N
XLogP2.29
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
3-[1-(2,4-dichlorophenyl)ethylcarbamoylamino]propanoic acid
CID 61184371
3-[[2-(5-bromo-2-methoxyphenyl)acetyl]amino]propanoic acid
CID 119177169
3-[1-(2-chloro-4-fluorophenyl)ethylcarbamoylamino]propanoic acid
CID 122002830
4-[3-(4-bromo-2-methoxyphenyl)propylcarbamoylamino]butanoic acid
CID 122009749
3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid
CID 122006908
1-[(1S)-1-(2-bromo-4-methoxyphenyl)ethyl]-3-(3-hydroxybutyl)urea
CID 75518192
1-[2-(4-bromophenyl)ethyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]urea
CID 108902279
N-[(1S)-1-(4-bromo-2-methoxyphenyl)ethyl]-2-[(2S)-oxolan-2-yl]acetamide
CID 99826681
3-(1-pyridin-4-ylethylcarbamoylamino)propanoic acid
CID 61198838
4-[1-(3,4-dimethylphenyl)ethylcarbamoylamino]butanoic acid
CID 122017520

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid (CID 122011366) is 3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid is COc1cc(Br)ccc1C(C)NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid?
The InChIKey is PLQWLINRUGDJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-8(16-13(19)15-6-5-12(17)18)10-4-3-9(14)7-11(10)20-2/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)(H2,15,16,19).
What are the key properties of 3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid?
3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid has a molecular weight of 345.19 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122011366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).