3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate

C12H16N2O6 — CID 173335411

IUPAC3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate
SMILESCC(=O)OC=CCNC(=O)C(=O)NCC=COC(C)=O
InChIInChI=1S/C12H16N2O6/c1-9(15)19-7-3-5-13-11(17)12(18)14-6-4-8-20-10(2)16/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyZEWYJXGVHCNGRZ-UHFFFAOYSA-N
MW284.27 g/mol
LogP-0.63
Rot. Bonds6

About 3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate

3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate (PubChem CID 173335411) has the molecular formula C12H16N2O6 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate.

Molecular Properties

Compound Name3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate
PubChem CID173335411
Molecular FormulaC12H16N2O6
Molecular Weight284.27 g/mol
Exact Mass284.10
IUPAC Name3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate
SMILESCC(=O)OC=CCNC(=O)C(=O)NCC=COC(C)=O
InChIInChI=1S/C12H16N2O6/c1-9(15)19-7-3-5-13-11(17)12(18)14-6-4-8-20-10(2)16/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,18)
InChIKeyZEWYJXGVHCNGRZ-UHFFFAOYSA-N
XLogP-0.63
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

but-1-enyl acetate;hydrofluoride
CID 172761898
[(E)-3-hydroperoxyprop-1-enyl] acetate
CID 23268909
3-methylsulfanylprop-1-enyl acetate
CID 54439354
[(E)-4,4,4-trifluorobut-1-enyl] acetate
CID 87908862
[(E)-prop-1-enyl] acetate
CID 637917
[(E)-hexadec-1-enyl] acetate
CID 5376351
nona-1,6-dienyl acetate
CID 91219371
[(1E)-octa-1,7-dienyl] acetate
CID 15724665
(4-ethyl-4-methylhex-1-enyl) acetate
CID 175199082
[(9Z)-dodeca-1,9-dienyl] acetate
CID 88595728
[(1E,8Z)-tetradeca-1,8-dienyl] acetate
CID 11708627
[(1Z,9Z)-hexadeca-1,9-dienyl] acetate
CID 175213059

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate?
The IUPAC name of 3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate (CID 173335411) is 3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate.
What is the SMILES notation for 3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate?
The canonical SMILES for 3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate is CC(=O)OC=CCNC(=O)C(=O)NCC=COC(C)=O.
What is the InChIKey of 3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate?
The InChIKey is ZEWYJXGVHCNGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6/c1-9(15)19-7-3-5-13-11(17)12(18)14-6-4-8-20-10(2)16/h3-4,7-8H,5-6H2,1-2H3,(H,13,17)(H,14,18).
What are the key properties of 3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate?
3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate has a molecular weight of 284.27 g/mol, XLogP of -0.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-acetyloxyprop-2-enylamino)-2-oxoacetyl]amino]prop-1-enyl acetate is sourced from PubChem (CID 173335411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).