dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate

C12H20N2O5 — CID 58637808

IUPACdimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate
SMILESC=CCC(NC)C(=O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H20N2O5/c1-5-6-8(13-2)11(16)14-9(12(17)19-4)7-10(15)18-3/h5,8-9,13H,1,6-7H2,2-4H3,(H,14,16)
InChIKeyFWJYDNUDTNBYFH-UHFFFAOYSA-N
MW272.30 g/mol
LogP-0.63
Rot. Bonds8

About dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate

dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate (PubChem CID 58637808) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate
PubChem CID58637808
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Namedimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate
SMILESC=CCC(NC)C(=O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C12H20N2O5/c1-5-6-8(13-2)11(16)14-9(12(17)19-4)7-10(15)18-3/h5,8-9,13H,1,6-7H2,2-4H3,(H,14,16)
InChIKeyFWJYDNUDTNBYFH-UHFFFAOYSA-N
XLogP-0.63
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 5-0.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-((4-tert-butoxy-2-((tert-butoxycarbonyl)amino)-4-oxobutanoyl)amino)-4-pentenoate
CID 382221
Methyl 3-amino-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 139540597
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pent-4-enoate
CID 162404525
d-Allylglycyl-d-allylglycine, N-butoxycarbonyl-, butyl ester
CID 91725459
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoyl]amino]propanoate
CID 10447526
Tert-butyl 4-aminooxy-2-(pent-4-enoylamino)butanoate
CID 11380265
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
(2R)-4-methoxy-4-oxo-2-(pent-4-enoylamino)butanoic acid
CID 57874043
(2S)-4-methoxy-4-oxo-2-(pent-4-enoylamino)butanoic acid
CID 57874077
Dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate
CID 58637742
Dimethyl 2-(2-aminopent-4-enoylamino)butanedioate
CID 58637745

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate?
The IUPAC name of dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate (CID 58637808) is dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate.
What is the SMILES notation for dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate?
The canonical SMILES for dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate is C=CCC(NC)C(=O)NC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate?
The InChIKey is FWJYDNUDTNBYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-5-6-8(13-2)11(16)14-9(12(17)19-4)7-10(15)18-3/h5,8-9,13H,1,6-7H2,2-4H3,(H,14,16).
What are the key properties of dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate?
dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate has a molecular weight of 272.30 g/mol, XLogP of -0.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(methylamino)pent-4-enoylamino]butanedioate is sourced from PubChem (CID 58637808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).