3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid

C12H24N2O4 — CID 82327238

IUPAC3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid
SMILESCCCCNC(=O)CN(CCO)CC(C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-3-4-5-13-11(16)9-14(6-7-15)8-10(2)12(17)18/h10,15H,3-9H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyGXCRRXUYQKGSFH-UHFFFAOYSA-N
MW260.33 g/mol
LogP-0.08
Rot. Bonds10

About 3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid

3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid (PubChem CID 82327238) has the molecular formula C12H24N2O4 and a molecular weight of 260.33 g/mol. Its IUPAC name is 3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid
PubChem CID82327238
Molecular FormulaC12H24N2O4
Molecular Weight260.33 g/mol
Exact Mass260.17
IUPAC Name3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid
SMILESCCCCNC(=O)CN(CCO)CC(C)C(=O)O
InChIInChI=1S/C12H24N2O4/c1-3-4-5-13-11(16)9-14(6-7-15)8-10(2)12(17)18/h10,15H,3-9H2,1-2H3,(H,13,16)(H,17,18)
InChIKeyGXCRRXUYQKGSFH-UHFFFAOYSA-N
XLogP-0.08
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(butylamino)-2-oxoethyl]-prop-2-enylamino]-2-methylpropanoic acid
CID 82327249
3-[ethyl-[2-oxo-2-(propylamino)ethyl]amino]-2-methylpropanoic acid
CID 62852615
3-[3-acetamidopropyl(2-hydroxyethyl)amino]-2-methylpropanoic acid
CID 82329659
2-[butyl(2-hydroxyethyl)amino]-N-(2-hydroxyethyl)acetamide
CID 61446926
N-butyl-2-(dipropylamino)acetamide
CID 54817378
2-[bis(2-hydroxyethyl)amino]-N-propylacetamide
CID 60686308
3-[3-acetamidopropyl(propyl)amino]-2-methylpropanoic acid
CID 82328152
2-[bis(2-hydroxyethyl)amino]-N-(3-methylbutyl)acetamide
CID 60686353
N-butyl-2-(diethylamino)acetamide
CID 54813643
2-[2-hydroxyethyl(propyl)amino]-N-(3-propan-2-yloxypropyl)acetamide
CID 60696638
3-[carboxymethyl(pentyl)amino]-2-methylpropanoic acid
CID 82328302
3-[[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl]-ethylamino]-2-methylpropanoic acid
CID 62853139

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid (CID 82327238) is 3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid is CCCCNC(=O)CN(CCO)CC(C)C(=O)O.
What is the InChIKey of 3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid?
The InChIKey is GXCRRXUYQKGSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4/c1-3-4-5-13-11(16)9-14(6-7-15)8-10(2)12(17)18/h10,15H,3-9H2,1-2H3,(H,13,16)(H,17,18).
What are the key properties of 3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid?
3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid has a molecular weight of 260.33 g/mol, XLogP of -0.08, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(butylamino)-2-oxoethyl]-(2-hydroxyethyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82327238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).