3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid

C13H24N2O3 — CID 82327249

IUPAC3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid
SMILESC=CCN(CC(=O)NCCCC)CC(C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-6-7-14-12(16)10-15(8-5-2)9-11(3)13(17)18/h5,11H,2,4,6-10H2,1,3H3,(H,14,16)(H,17,18)
InChIKeyGUNUXCPROXWKIW-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.11
Rot. Bonds10

About 3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid

3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid (PubChem CID 82327249) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid
PubChem CID82327249
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Name3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid
SMILESC=CCN(CC(=O)NCCCC)CC(C)C(=O)O
InChIInChI=1S/C13H24N2O3/c1-4-6-7-14-12(16)10-15(8-5-2)9-11(3)13(17)18/h5,11H,2,4,6-10H2,1,3H3,(H,14,16)(H,17,18)
InChIKeyGUNUXCPROXWKIW-UHFFFAOYSA-N
XLogP1.11
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82327238
3-[ethyl-[2-oxo-2-(propylamino)ethyl]amino]-2-methylpropanoic acid
CID 62852615
3-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 106484521
3-[3-(diethylamino)propyl-prop-2-enylamino]-2-methylpropanoic acid
CID 82328033
N-butyl-2-(diethylamino)acetamide
CID 54813643
3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62853139
N-butyl-2-(dipropylamino)acetamide
CID 54817378
2-methyl-5-(pentanoylamino)pentanoic acid
CID 104682493
5-[bis(prop-2-enyl)carbamoylamino]-2-methylpentanoic acid
CID 113441173
3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid
CID 82328152
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(tridecylamino)ethyl]amino]ethyl]amino]acetic acid
CID 87241288
3-[ethyl-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]amino]-2-methylpropanoic acid
CID 55122915

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid (CID 82327249) is 3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid is C=CCN(CC(=O)NCCCC)CC(C)C(=O)O.
What is the InChIKey of 3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid?
The InChIKey is GUNUXCPROXWKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-4-6-7-14-12(16)10-15(8-5-2)9-11(3)13(17)18/h5,11H,2,4,6-10H2,1,3H3,(H,14,16)(H,17,18).
What are the key properties of 3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid?
3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid has a molecular weight of 256.35 g/mol, XLogP of 1.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid is sourced from PubChem (CID 82327249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).