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

C13H22N2O3 — CID 43468415

IUPAC2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESC=CCN(CC=C)C(=O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C13H22N2O3/c1-5-7-15(8-6-2)11(16)9-14-12(10(3)4)13(17)18/h5-6,10,12,14H,1-2,7-9H2,3-4H3,(H,17,18)
InChIKeyGCFHKCCUVRCHKY-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.89
Rot. Bonds9

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

2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid (PubChem CID 43468415) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
PubChem CID43468415
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid
SMILESC=CCN(CC=C)C(=O)CNC(C(=O)O)C(C)C
InChIInChI=1S/C13H22N2O3/c1-5-7-15(8-6-2)11(16)9-14-12(10(3)4)13(17)18/h5-6,10,12,14H,1-2,7-9H2,3-4H3,(H,17,18)
InChIKeyGCFHKCCUVRCHKY-UHFFFAOYSA-N
XLogP0.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.89
H-Bond Donors ≤ 52
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 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid (CID 43468415) is 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid is C=CCN(CC=C)C(=O)CNC(C(=O)O)C(C)C.
What is the InChIKey of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
The InChIKey is GCFHKCCUVRCHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-7-15(8-6-2)11(16)9-14-12(10(3)4)13(17)18/h5-6,10,12,14H,1-2,7-9H2,3-4H3,(H,17,18).
What are the key properties of 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid?
2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[bis(prop-2-enyl)amino]-2-oxoethyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 43468415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).