methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate

C12H20N2O4 — CID 88927886

IUPACmethyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate
SMILESC=CCC(NC(=O)CC)C(=O)NCCC(=O)OC
InChIInChI=1S/C12H20N2O4/c1-4-6-9(14-10(15)5-2)12(17)13-8-7-11(16)18-3/h4,9H,1,5-8H2,2-3H3,(H,13,17)(H,14,15)
InChIKeyLOVHWGRDSNRJBH-UHFFFAOYSA-N
MW256.30 g/mol
LogP0.14
Rot. Bonds8

About methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate

methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate (PubChem CID 88927886) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate
PubChem CID88927886
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Namemethyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate
SMILESC=CCC(NC(=O)CC)C(=O)NCCC(=O)OC
InChIInChI=1S/C12H20N2O4/c1-4-6-9(14-10(15)5-2)12(17)13-8-7-11(16)18-3/h4,9H,1,5-8H2,2-3H3,(H,13,17)(H,14,15)
InChIKeyLOVHWGRDSNRJBH-UHFFFAOYSA-N
XLogP0.14
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 3-[2-aminopent-4-enoyl(2,2,2-trifluoroethyl)amino]propanoate
CID 81775330
methyl N-[1-(methoxyamino)-1-oxopent-4-en-2-yl]carbamate
CID 10058659
methyl N-[1-(dimethylamino)-1-oxopent-4-en-2-yl]carbamate
CID 10442770
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
methyl (2R)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 15703156
methyl 2-[(N-formylglycyl)-amino]-2-(2-propenyl)ethanoate
CID 19909486
N-methyl-2-(propanoylamino)pent-4-enamide
CID 22926605
tert-butyl N-[1-oxo-1-(propan-2-ylamino)pent-4-en-2-yl]carbamate
CID 23548904
(3S)-3-(2-acetamidopent-4-enoylamino)butanoic acid
CID 58637736
Dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate
CID 58637742
Dimethyl 2-(2-aminopent-4-enoylamino)butanedioate
CID 58637745
Methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate
CID 58637749

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate?
The IUPAC name of methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate (CID 88927886) is methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate.
What is the SMILES notation for methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate?
The canonical SMILES for methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate is C=CCC(NC(=O)CC)C(=O)NCCC(=O)OC.
What is the InChIKey of methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate?
The InChIKey is LOVHWGRDSNRJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-4-6-9(14-10(15)5-2)12(17)13-8-7-11(16)18-3/h4,9H,1,5-8H2,2-3H3,(H,13,17)(H,14,15).
What are the key properties of methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate?
methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate has a molecular weight of 256.30 g/mol, XLogP of 0.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(propanoylamino)pent-4-enoylamino]propanoate is sourced from PubChem (CID 88927886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).