3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid

C14H26N2O3 — CID 61010359

IUPAC3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)CC(=O)N1CCCCCCC1
InChIInChI=1S/C14H26N2O3/c1-2-15(11-8-14(18)19)12-13(17)16-9-6-4-3-5-7-10-16/h2-12H2,1H3,(H,18,19)
InChIKeyPWPROAAHBLOODK-UHFFFAOYSA-N
MW270.37 g/mol
LogP1.58
Rot. Bonds6

About 3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid

3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid (PubChem CID 61010359) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is 3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid
PubChem CID61010359
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)CC(=O)N1CCCCCCC1
InChIInChI=1S/C14H26N2O3/c1-2-15(11-8-14(18)19)12-13(17)16-9-6-4-3-5-7-10-16/h2-12H2,1H3,(H,18,19)
InChIKeyPWPROAAHBLOODK-UHFFFAOYSA-N
XLogP1.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[ethyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 54899793
2-[ethyl(2-hydroxyethyl)amino]-1-piperidin-1-ylethanone
CID 60685851
3-[ethyl-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]amino]propanoic acid
CID 54899890
1-(azepan-1-yl)-2-[butyl(ethyl)amino]ethanone
CID 86910796
3-[3-hydroxypropyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 82326888
3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid
CID 82327043
3-[3-(dimethylamino)propyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82327001
3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid
CID 82327027
2-[[2-(azocan-1-yl)-2-oxoethyl]-propylamino]acetic acid
CID 61006933
3-[furan-2-ylmethyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 82326895
1-(azepan-1-yl)-2-[4-[2-(diethylamino)acetyl]piperazin-1-yl]ethanone
CID 56796763
3-[ethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid
CID 62853878

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid (CID 61010359) is 3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)CC(=O)N1CCCCCCC1.
What is the InChIKey of 3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid?
The InChIKey is PWPROAAHBLOODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-2-15(11-8-14(18)19)12-13(17)16-9-6-4-3-5-7-10-16/h2-12H2,1H3,(H,18,19).
What are the key properties of 3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid?
3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid has a molecular weight of 270.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid is sourced from PubChem (CID 61010359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).