3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid

C13H22N2O4 — CID 82327265

IUPAC3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(=O)NCC1CCCO1
InChIInChI=1S/C13H22N2O4/c1-2-6-15(7-5-13(17)18)10-12(16)14-9-11-4-3-8-19-11/h2,11H,1,3-10H2,(H,14,16)(H,17,18)
InChIKeyGNRDPPUYFBWFIR-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.24
Rot. Bonds9

About 3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid

3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid (PubChem CID 82327265) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid
PubChem CID82327265
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)CC(=O)NCC1CCCO1
InChIInChI=1S/C13H22N2O4/c1-2-6-15(7-5-13(17)18)10-12(16)14-9-11-4-3-8-19-11/h2,11H,1,3-10H2,(H,14,16)(H,17,18)
InChIKeyGNRDPPUYFBWFIR-UHFFFAOYSA-N
XLogP0.24
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]acetic acid
CID 63646322
N'-(oxolan-2-ylmethyl)-N-prop-2-enylbutanediamide
CID 51362590
6-oxo-6-(oxolan-2-ylmethylamino)hexanoic acid
CID 43529693
3-[acetyl(prop-2-enyl)amino]-N-(oxolan-2-ylmethyl)propanamide
CID 113115526
6-(oxan-2-ylmethylamino)-6-oxohexanoic acid
CID 55014045
N-(oxolan-2-ylmethyl)prop-2-enamide
CID 15332973
2-[butyl(2-hydroxyethyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 60689519
3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanylpropanoic acid
CID 43237289
2-(oxolan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110696563
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
2-[acetyl(tert-butyl)amino]-N-(oxolan-2-ylmethyl)acetamide
CID 113166068
4-(oxolan-2-ylmethylcarbamoylamino)butanoic acid
CID 61191606

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid (CID 82327265) is 3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)CC(=O)NCC1CCCO1.
What is the InChIKey of 3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid?
The InChIKey is GNRDPPUYFBWFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-6-15(7-5-13(17)18)10-12(16)14-9-11-4-3-8-19-11/h2,11H,1,3-10H2,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid?
3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid has a molecular weight of 270.33 g/mol, XLogP of 0.24, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82327265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).