3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid

C14H24N2O3 — CID 82327043

IUPAC3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(=O)N1CCCCCC1
InChIInChI=1S/C14H24N2O3/c1-2-8-15(11-7-14(18)19)12-13(17)16-9-5-3-4-6-10-16/h2H,1,3-12H2,(H,18,19)
InChIKeyCVVKGMIUTODOIL-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.35
Rot. Bonds7

About 3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid

3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid (PubChem CID 82327043) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid
PubChem CID82327043
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(=O)N1CCCCCC1
InChIInChI=1S/C14H24N2O3/c1-2-8-15(11-7-14(18)19)12-13(17)16-9-5-3-4-6-10-16/h2H,1,3-12H2,(H,18,19)
InChIKeyCVVKGMIUTODOIL-UHFFFAOYSA-N
XLogP1.35
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[bis(prop-2-enyl)amino]propanoic acid;piperidine-1-carboxamide
CID 68545523
3-[ethyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 54899793
3-[[2-(azocan-1-yl)-2-oxoethyl]-ethylamino]propanoic acid
CID 61010359
3-[3-hydroxypropyl-(2-oxo-2-piperidin-1-ylethyl)amino]propanoic acid
CID 82326888
3-[2-carboxyethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]-2-methylpropanoic acid
CID 82327027
3-[3-(dimethylamino)propyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]propanoic acid
CID 82327001
ethyl 2-[(2-oxo-2-pyrrolidin-1-ylethyl)-prop-2-enylamino]acetate
CID 78979118
2-[prop-2-enyl(2-pyrrolidin-1-ylethyl)amino]acetic acid
CID 79275387
N-(3-oxo-3-piperidin-1-ylpropyl)-N-prop-2-enylmethanesulfonamide
CID 113136448
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
2-[bis(2-hydroxyethyl)amino]-1-piperidin-1-ylethanone
CID 60686615

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid (CID 82327043) is 3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)CC(=O)N1CCCCCC1.
What is the InChIKey of 3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
The InChIKey is CVVKGMIUTODOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-2-8-15(11-7-14(18)19)12-13(17)16-9-5-3-4-6-10-16/h2H,1,3-12H2,(H,18,19).
What are the key properties of 3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid?
3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid has a molecular weight of 268.36 g/mol, XLogP of 1.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(azepan-1-yl)-2-oxoethyl]-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82327043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).