3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid

C12H19N3O3 — CID 66133322

IUPAC3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid
SMILESCCn1cncc1C(CC(=O)O)N1CCOCC1
InChIInChI=1S/C12H19N3O3/c1-2-14-9-13-8-11(14)10(7-12(16)17)15-3-5-18-6-4-15/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyYTIKHLRYKIJOHV-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.75
Rot. Bonds5

About 3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid

3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid (PubChem CID 66133322) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid.

Molecular Properties

Compound Name3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid
PubChem CID66133322
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid
SMILESCCn1cncc1C(CC(=O)O)N1CCOCC1
InChIInChI=1S/C12H19N3O3/c1-2-14-9-13-8-11(14)10(7-12(16)17)15-3-5-18-6-4-15/h8-10H,2-7H2,1H3,(H,16,17)
InChIKeyYTIKHLRYKIJOHV-UHFFFAOYSA-N
XLogP0.75
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(S)-2-(2-aminoethylamino)-3-(1-(3-hydroxypropyl)-1H-imidazol-4-yl)propanoic acid
CID 23730943
2-Amino-3-(3-propan-2-ylimidazol-4-yl)propanoic acid
CID 65439893
1-isopropyl-L-histidine
CID 382052
2-amino-3-(1-ethyl-1H-imidazol-4-yl)propanoic acid
CID 15593186
N-3'-(2-hydroxypropyl)histidine
CID 133759
N(beta)-alanyl-1-methyl-histidine
CID 3080547
3-Ethylhistidine
CID 3082416
3-[4-(2-Carboxyethyl)imidazolyl]propanoic acid
CID 673458
(3S)-3-amino-3-(1-methyl-1H-imidazol-5-yl)propanoic acid
CID 66118491
Morpholinohistidine
CID 134159786
(2S)-3-(1H-imidazol-3-ium-5-yl)-2-morpholin-4-ium-4-ylpropanoic acid
CID 137349215
1-ethyl-L-histidine
CID 15593187

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid?
The IUPAC name of 3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid (CID 66133322) is 3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid.
What is the SMILES notation for 3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid?
The canonical SMILES for 3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid is CCn1cncc1C(CC(=O)O)N1CCOCC1.
What is the InChIKey of 3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid?
The InChIKey is YTIKHLRYKIJOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-2-14-9-13-8-11(14)10(7-12(16)17)15-3-5-18-6-4-15/h8-10H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid?
3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylimidazol-4-yl)-3-morpholin-4-ylpropanoic acid is sourced from PubChem (CID 66133322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).