cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate

C13H20N2O4 — CID 146471684

IUPACcyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)NC(CCOCC)C(=O)OCC#N
InChIInChI=1S/C13H20N2O4/c1-3-5-6-12(16)15-11(7-9-18-4-2)13(17)19-10-8-14/h3,11H,1,4-7,9-10H2,2H3,(H,15,16)
InChIKeyXYXZBAODQISXQH-UHFFFAOYSA-N
MW268.31 g/mol
LogP0.93
Rot. Bonds10

About cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate

cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate (PubChem CID 146471684) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate.

Molecular Properties

Compound Namecyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate
PubChem CID146471684
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Namecyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate
SMILESC=CCCC(=O)NC(CCOCC)C(=O)OCC#N
InChIInChI=1S/C13H20N2O4/c1-3-5-6-12(16)15-11(7-9-18-4-2)13(17)19-10-8-14/h3,11H,1,4-7,9-10H2,2H3,(H,15,16)
InChIKeyXYXZBAODQISXQH-UHFFFAOYSA-N
XLogP0.93
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

cyanomethyl 4-(4-chlorophenyl)-2-(pent-4-enoylamino)butanoate
CID 174998695
cyanomethyl 2-[[2-(pent-4-enoylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 155316705
cyanomethyl (2S)-3-[2-(oxan-2-yloxy)ethoxy]-2-(pent-4-enoylamino)propanoate
CID 142490678
cyanomethyl (2S)-3-(3-methylbutoxy)-2-[methyl(pent-4-enoyl)amino]propanoate
CID 146471664
N-[(2R)-1-aminopropan-2-yl]pent-4-enamide
CID 104872907
N-(1-cyanoethyl)-4-ethoxybutanamide
CID 78989500
[(2R)-2-(pent-4-enoylamino)propyl] pent-4-enoate
CID 6709762
N-[(1S)-1-cyanobutyl]-4-ethoxybutanamide
CID 95286665
[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
CID 118867085
2-(3-ethoxypropanoylamino)-4-methoxybutanoic acid
CID 62589911
(2S)-2-(4-ethoxybutanoylamino)pentanoic acid
CID 107564387
(2S)-3-[(2S)-2-hydroxypropoxy]-2-(pent-4-enoylamino)propanoic acid
CID 146471608

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate?
The IUPAC name of cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate (CID 146471684) is cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate.
What is the SMILES notation for cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate?
The canonical SMILES for cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate is C=CCCC(=O)NC(CCOCC)C(=O)OCC#N.
What is the InChIKey of cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate?
The InChIKey is XYXZBAODQISXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-3-5-6-12(16)15-11(7-9-18-4-2)13(17)19-10-8-14/h3,11H,1,4-7,9-10H2,2H3,(H,15,16).
What are the key properties of cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate?
cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate has a molecular weight of 268.31 g/mol, XLogP of 0.93, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 4-ethoxy-2-(pent-4-enoylamino)butanoate is sourced from PubChem (CID 146471684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).