3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid

C10H16N2O4 — CID 140529555

IUPAC3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid
SMILESCC(=O)OCCN(CCC#N)CCC(=O)O
InChIInChI=1S/C10H16N2O4/c1-9(13)16-8-7-12(5-2-4-11)6-3-10(14)15/h2-3,5-8H2,1H3,(H,14,15)
InChIKeyVYPYUWHIKDFMCH-UHFFFAOYSA-N
MW228.25 g/mol
LogP0.24
Rot. Bonds8

About 3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid

3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid (PubChem CID 140529555) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid
PubChem CID140529555
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid
SMILESCC(=O)OCCN(CCC#N)CCC(=O)O
InChIInChI=1S/C10H16N2O4/c1-9(13)16-8-7-12(5-2-4-11)6-3-10(14)15/h2-3,5-8H2,1H3,(H,14,15)
InChIKeyVYPYUWHIKDFMCH-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

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Related Compounds

4-[2-acetyloxyethyl(cyanomethyl)amino]butanoic acid
CID 87867849
2-cyanoethyl acetate;ethane
CID 145130643
2-[2-acetyloxyethyl-[3-[bis(2-acetyloxyethyl)amino]propyl]amino]ethyl acetate
CID 57261073
methyl 4-[2-cyanoethyl(2-methoxyethyl)amino]butanoate
CID 63285080
3-[2-[bis(2-carboxyethyl)amino]ethyl-(2-carboxyethyl)amino]propanoic acid;ethane
CID 145349461
3-[2-methoxyethyl(propyl)amino]propanoic acid
CID 82328080
2-[2-acetyloxyethyl(2-isocyanoethyl)amino]ethyl acetate
CID 59709599
3-[bis[2-(2-cyanoethoxy)ethyl]amino]propanamide
CID 71413889
2-[2-acetyloxyethyl(2-cyanoethyl)amino]ethyl acetate;4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]morpholine;2-(methoxymethoxy)-N,N-bis[2-(methoxymethoxy)ethyl]ethanamine
CID 160666387
hydrazinyl 3-[2-cyanoethyl(ethyl)amino]propanoate
CID 66337129
2-[2-cyanoethyl(2-methoxyethyl)amino]acetamide
CID 55137484
4-[2-[bis[2-(3-carboxypropanoyloxy)ethyl]amino]ethoxy]-4-oxobutanoic acid
CID 59383186

Frequently Asked Questions

What is the IUPAC name of 3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid?
The IUPAC name of 3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid (CID 140529555) is 3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid.
What is the SMILES notation for 3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid?
The canonical SMILES for 3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid is CC(=O)OCCN(CCC#N)CCC(=O)O.
What is the InChIKey of 3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid?
The InChIKey is VYPYUWHIKDFMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-9(13)16-8-7-12(5-2-4-11)6-3-10(14)15/h2-3,5-8H2,1H3,(H,14,15).
What are the key properties of 3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid?
3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic 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 3-[2-acetyloxyethyl(2-cyanoethyl)amino]propanoic acid is sourced from PubChem (CID 140529555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).