4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid

C13H24N2O3 — CID 55006027

IUPAC4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid
SMILESC=C(C)CN(CC)C(=O)CN(C)CCCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-5-15(9-11(2)3)12(16)10-14(4)8-6-7-13(17)18/h2,5-10H2,1,3-4H3,(H,17,18)
InChIKeyKIZWDNYUYCKVJR-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.21
Rot. Bonds9

About 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid

4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid (PubChem CID 55006027) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid
PubChem CID55006027
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid
SMILESC=C(C)CN(CC)C(=O)CN(C)CCCC(=O)O
InChIInChI=1S/C13H24N2O3/c1-5-15(9-11(2)3)12(16)10-14(4)8-6-7-13(17)18/h2,5-10H2,1,3-4H3,(H,17,18)
InChIKeyKIZWDNYUYCKVJR-UHFFFAOYSA-N
XLogP1.21
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.21
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 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid (CID 55006027) is 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid is C=C(C)CN(CC)C(=O)CN(C)CCCC(=O)O.
What is the InChIKey of 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid?
The InChIKey is KIZWDNYUYCKVJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-5-15(9-11(2)3)12(16)10-14(4)8-6-7-13(17)18/h2,5-10H2,1,3-4H3,(H,17,18).
What are the key properties of 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid?
4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]-methylamino]butanoic acid is sourced from PubChem (CID 55006027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).