3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid

C13H17BrN2O4 — CID 122019494

IUPAC3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid
SMILESCN(CCOc1ccc(Br)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-16(13(19)15-7-6-12(17)18)8-9-20-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyMMKYUPFXHZTKPN-UHFFFAOYSA-N
MW345.19 g/mol
LogP1.94
Rot. Bonds7

About 3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid

3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid (PubChem CID 122019494) has the molecular formula C13H17BrN2O4 and a molecular weight of 345.19 g/mol. Its IUPAC name is 3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid
PubChem CID122019494
Molecular FormulaC13H17BrN2O4
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Name3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid
SMILESCN(CCOc1ccc(Br)cc1)C(=O)NCCC(=O)O
InChIInChI=1S/C13H17BrN2O4/c1-16(13(19)15-7-6-12(17)18)8-9-20-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,19)(H,17,18)
InChIKeyMMKYUPFXHZTKPN-UHFFFAOYSA-N
XLogP1.94
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl-[2-(4-phenylmethoxyphenoxy)ethyl]carbamoyl]amino]propanoic acid
CID 122017744
4-[[2-(4-bromophenoxy)ethyl-ethylcarbamoyl]amino]butanoic acid
CID 122023110
3-[2-(4-bromophenoxy)ethyl]-1-methyl-1-(2-pyridin-4-ylethyl)urea
CID 112971297
N-[2-(4-bromophenoxy)ethyl]-N-methylbutanamide
CID 60629006
1-[2-(4-methoxyphenoxy)ethyl]-1-methyl-3-pentylurea
CID 86921178
4-acetamido-N-[2-(4-bromophenoxy)ethyl]-N-methylbenzamide
CID 27811339
N-[2-(4-bromophenoxy)ethyl]-N-methylcyclopropanecarboxamide
CID 60629010
2-amino-N-[2-(4-bromophenoxy)ethyl]-N,2-dimethylpropanamide
CID 61266801
2-[2-(4-bromophenoxy)ethylamino]acetic acid
CID 43466024
3-[[2-[(4-cyanophenyl)methoxy]ethyl-methylcarbamoyl]amino]propanoic acid
CID 122018967
N-[2-(4-bromophenoxy)ethyl]-N-methylpyridine-2-carboxamide
CID 112793960
3-benzyl-1-methyl-1-[2-(4-methylphenoxy)ethyl]urea
CID 27533745

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid (CID 122019494) is 3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid is CN(CCOc1ccc(Br)cc1)C(=O)NCCC(=O)O.
What is the InChIKey of 3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid?
The InChIKey is MMKYUPFXHZTKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O4/c1-16(13(19)15-7-6-12(17)18)8-9-20-11-4-2-10(14)3-5-11/h2-5H,6-9H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid?
3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid has a molecular weight of 345.19 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenoxy)ethyl-methylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 122019494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).