3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid

C13H22N2O3 — CID 55007694

IUPAC3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESC=CCN(CC=C)C(=O)CN(C)CC(C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-5-7-15(8-6-2)12(16)10-14(4)9-11(3)13(17)18/h5-6,11H,1-2,7-10H2,3-4H3,(H,17,18)
InChIKeyKDZOIBWUYBPZBY-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.84
Rot. Bonds9

About 3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid

3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid (PubChem CID 55007694) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
PubChem CID55007694
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid
SMILESC=CCN(CC=C)C(=O)CN(C)CC(C)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-5-7-15(8-6-2)12(16)10-14(4)9-11(3)13(17)18/h5-6,11H,1-2,7-10H2,3-4H3,(H,17,18)
InChIKeyKDZOIBWUYBPZBY-UHFFFAOYSA-N
XLogP0.84
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid (CID 55007694) is 3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid is C=CCN(CC=C)C(=O)CN(C)CC(C)C(=O)O.
What is the InChIKey of 3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is KDZOIBWUYBPZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-7-15(8-6-2)12(16)10-14(4)9-11(3)13(17)18/h5-6,11H,1-2,7-10H2,3-4H3,(H,17,18).
What are the key properties of 3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid?
3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 55007694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).