dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate

C12H19NO5 — CID 5367758

IUPACdimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate
SMILESC/C=C(\C)C(=O)NC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H19NO5/c1-5-8(2)11(15)13-9(12(16)18-4)6-7-10(14)17-3/h5,9H,6-7H2,1-4H3,(H,13,15)/b8-5+
InChIKeyYITKWJRADWDRFY-VMPITWQZSA-N
MW257.29 g/mol
LogP0.56
Rot. Bonds6

About dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate

dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate (PubChem CID 5367758) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate.

Molecular Properties

Compound Namedimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate
PubChem CID5367758
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namedimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate
SMILESC/C=C(\C)C(=O)NC(CCC(=O)OC)C(=O)OC
InChIInChI=1S/C12H19NO5/c1-5-8(2)11(15)13-9(12(16)18-4)6-7-10(14)17-3/h5,9H,6-7H2,1-4H3,(H,13,15)/b8-5+
InChIKeyYITKWJRADWDRFY-VMPITWQZSA-N
XLogP0.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate?
The IUPAC name of dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate (CID 5367758) is dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate.
What is the SMILES notation for dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate?
The canonical SMILES for dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate is C/C=C(\C)C(=O)NC(CCC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate?
The InChIKey is YITKWJRADWDRFY-VMPITWQZSA-N. The full InChI is InChI=1S/C12H19NO5/c1-5-8(2)11(15)13-9(12(16)18-4)6-7-10(14)17-3/h5,9H,6-7H2,1-4H3,(H,13,15)/b8-5+.
What are the key properties of dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate?
dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate has a molecular weight of 257.29 g/mol, XLogP of 0.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[(E)-2-methylbut-2-enoyl]amino]pentanedioate is sourced from PubChem (CID 5367758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).