3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid

C12H24N2O3 — CID 62826022

IUPAC3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid
SMILESCCCCNC(=O)CN(CC)C(C)CC(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-6-7-13-11(15)9-14(5-2)10(3)8-12(16)17/h10H,4-9H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyXHBDIVLAXQYSQQ-UHFFFAOYSA-N
MW244.33 g/mol
LogP1.09
Rot. Bonds9

About 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid

3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid (PubChem CID 62826022) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid
PubChem CID62826022
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid
SMILESCCCCNC(=O)CN(CC)C(C)CC(=O)O
InChIInChI=1S/C12H24N2O3/c1-4-6-7-13-11(15)9-14(5-2)10(3)8-12(16)17/h10H,4-9H2,1-3H3,(H,13,15)(H,16,17)
InChIKeyXHBDIVLAXQYSQQ-UHFFFAOYSA-N
XLogP1.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[ethyl-[2-oxo-2-(pentan-3-ylamino)ethyl]amino]butanoic acid
CID 62825847
N-butyl-2-(diethylamino)acetamide
CID 54813643
3-[ethyl-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]butanoic acid
CID 62827811
3-[[2-(dimethylamino)-2-oxoethyl]-ethylamino]butanoic acid
CID 61449220
3-[2-chloroprop-2-enyl(ethyl)amino]butanoic acid
CID 62826565
3-[ethyl-[3-(ethylamino)-3-oxopropyl]amino]butanoic acid
CID 62827272
N-ethyl-2-[ethyl-(4-hydrazinyl-4-oxobutan-2-yl)amino]acetamide
CID 63577879
3-[di(icosyl)amino]butanoic acid
CID 101313989
3-(dioctylamino)butanoic acid
CID 101313450
N-butyl-2-(dipropylamino)acetamide
CID 54817378
3-[ethyl-[4-(methylamino)-4-oxobutyl]amino]butanoic acid
CID 63892314
3-[2,3-dichloroprop-2-enyl(ethyl)amino]butanoic acid
CID 79173679

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid (CID 62826022) is 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid is CCCCNC(=O)CN(CC)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid?
The InChIKey is XHBDIVLAXQYSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3/c1-4-6-7-13-11(15)9-14(5-2)10(3)8-12(16)17/h10H,4-9H2,1-3H3,(H,13,15)(H,16,17).
What are the key properties of 3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid?
3-[[2-(butylamino)-2-oxoethyl]-ethylamino]butanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.09, 9 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]-ethylamino]butanoic acid is sourced from PubChem (CID 62826022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).