2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid

C13H22N2O4 — CID 114135745

IUPAC2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCC1CCCCO1
InChIInChI=1S/C13H22N2O4/c1-2-8-15(10-12(16)17)13(18)14-7-6-11-5-3-4-9-19-11/h2,11H,1,3-10H2,(H,14,18)(H,16,17)
InChIKeyUTKPBMLWGYZLAV-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.23
Rot. Bonds7

About 2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid

2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid (PubChem CID 114135745) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
PubChem CID114135745
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)NCCC1CCCCO1
InChIInChI=1S/C13H22N2O4/c1-2-8-15(10-12(16)17)13(18)14-7-6-11-5-3-4-9-19-11/h2,11H,1,3-10H2,(H,14,18)(H,16,17)
InChIKeyUTKPBMLWGYZLAV-UHFFFAOYSA-N
XLogP1.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[carboxymethyl(oxan-2-ylmethylcarbamoyl)amino]acetic acid
CID 63646163
2-[carboxymethyl-[3-(oxan-2-yl)propanoyl]amino]acetic acid
CID 63951112
3-oxo-3-[2-(oxolan-2-yl)ethylamino]propanoic acid
CID 62230104
2-[oxan-2-ylmethylcarbamoyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266128
3-[ethyl-[2-(oxolan-2-yl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851955
2-[(4-hydroxycyclohexyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79276890
2-[[3-(dimethylamino)-3-oxopropyl]carbamoyl-prop-2-enylamino]acetic acid
CID 79277072
2-[(1,1-dioxothiolan-2-yl)methylcarbamoyl-prop-2-enylamino]acetic acid
CID 81040886
1-cyclopropyl-3-[2-(oxan-2-yl)ethyl]urea
CID 103975410
2-[(2-amino-2-oxoethyl)carbamoyl-prop-2-enylamino]acetic acid
CID 79275995
1-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-[2-[(2S)-oxan-2-yl]ethyl]urea
CID 126442561
2-[dicyclopropylmethylcarbamoyl(prop-2-enyl)amino]acetic acid
CID 79276507

Frequently Asked Questions

What is the IUPAC name of 2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid (CID 114135745) is 2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)NCCC1CCCCO1.
What is the InChIKey of 2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid?
The InChIKey is UTKPBMLWGYZLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-2-8-15(10-12(16)17)13(18)14-7-6-11-5-3-4-9-19-11/h2,11H,1,3-10H2,(H,14,18)(H,16,17).
What are the key properties of 2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid?
2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid has a molecular weight of 270.33 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(oxan-2-yl)ethylcarbamoyl-prop-2-enylamino]acetic acid is sourced from PubChem (CID 114135745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).