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

C14H22N2O6 — CID 58637742

IUPACdimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate
SMILESC=CCC(NC(=O)CC)C(=O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C14H22N2O6/c1-5-7-9(15-11(17)6-2)13(19)16-10(14(20)22-4)8-12(18)21-3/h5,9-10H,1,6-8H2,2-4H3,(H,15,17)(H,16,19)
InChIKeyQACIQJLPQQFVPC-UHFFFAOYSA-N
MW314.34 g/mol
LogP-0.32
Rot. Bonds9

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

dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate (PubChem CID 58637742) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate.

Molecular Properties

Compound Namedimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate
PubChem CID58637742
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namedimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate
SMILESC=CCC(NC(=O)CC)C(=O)NC(CC(=O)OC)C(=O)OC
InChIInChI=1S/C14H22N2O6/c1-5-7-9(15-11(17)6-2)13(19)16-10(14(20)22-4)8-12(18)21-3/h5,9-10H,1,6-8H2,2-4H3,(H,15,17)(H,16,19)
InChIKeyQACIQJLPQQFVPC-UHFFFAOYSA-N
XLogP-0.32
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate?
The IUPAC name of dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate (CID 58637742) is dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate.
What is the SMILES notation for dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate?
The canonical SMILES for dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate is C=CCC(NC(=O)CC)C(=O)NC(CC(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate?
The InChIKey is QACIQJLPQQFVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-5-7-9(15-11(17)6-2)13(19)16-10(14(20)22-4)8-12(18)21-3/h5,9-10H,1,6-8H2,2-4H3,(H,15,17)(H,16,19).
What are the key properties of dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate?
dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate has a molecular weight of 314.34 g/mol, XLogP of -0.32, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(propanoylamino)pent-4-enoylamino]butanedioate is sourced from PubChem (CID 58637742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).