4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid

C10H16N2O4 — CID 87867849

IUPAC4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid
SMILESCC(=O)OCCN(CC#N)CCCC(=O)O
InChIInChI=1S/C10H16N2O4/c1-9(13)16-8-7-12(6-4-11)5-2-3-10(14)15/h2-3,5-8H2,1H3,(H,14,15)
InChIKeyALJHFMFUFJDIDT-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.24
Rot. Bonds8

About 4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid

4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid (PubChem CID 87867849) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid
PubChem CID87867849
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid
SMILESCC(=O)OCCN(CC#N)CCCC(=O)O
InChIInChI=1S/C10H16N2O4/c1-9(13)16-8-7-12(6-4-11)5-2-3-10(14)15/h2-3,5-8H2,1H3,(H,14,15)
InChIKeyALJHFMFUFJDIDT-UHFFFAOYSA-N
XLogP0.24
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid
CID 140529555
2-[2-acetyloxyethyl-[3-[bis(2-acetyloxyethyl)amino]propyl]amino]ethyl acetate
CID 57261073
5-acetyloxypentanoic acid
CID 12642003
22-acetyloxydocosanoic acid
CID 91481566
13-acetyloxytridecanoic acid
CID 10084643
2-cyanoethyl acetate;ethane
CID 145130643
4-acetyloxybutanoic acid;3,3-dimethylaziridin-2-one
CID 138698588
4-[bis(2-carboxyethyl)amino]butanoic acid
CID 82330594
icosanoic acid;octadecyl acetate
CID 160822972
2-[2-acetyloxyethyl(2-isocyanoethyl)amino]ethyl acetate
CID 59709599
2-[2-acetyloxyethyl-[(E)-but-2-enyl]amino]ethyl acetate
CID 142215768
4-(acetyloxymethoxy)butanoic acid
CID 90487624

Frequently Asked Questions

What is the IUPAC name of 4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid?
The IUPAC name of 4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid (CID 87867849) is 4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid.
What is the SMILES notation for 4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid?
The canonical SMILES for 4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid is CC(=O)OCCN(CC#N)CCCC(=O)O.
What is the InChIKey of 4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid?
The InChIKey is ALJHFMFUFJDIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-9(13)16-8-7-12(6-4-11)5-2-3-10(14)15/h2-3,5-8H2,1H3,(H,14,15).
What are the key properties of 4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid?
4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid has a molecular weight of 228.25 g/mol, XLogP of 0.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid is sourced from PubChem (CID 87867849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).