methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate

C11H18N2O4 — CID 58637749

IUPACmethyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate
SMILESC=CCC(NC(=O)CC)C(=O)NCC(=O)OC
InChIInChI=1S/C11H18N2O4/c1-4-6-8(13-9(14)5-2)11(16)12-7-10(15)17-3/h4,8H,1,5-7H2,2-3H3,(H,12,16)(H,13,14)
InChIKeyKKWTZRVOHWOVKG-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.25
Rot. Bonds7

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

methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate (PubChem CID 58637749) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate
PubChem CID58637749
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Namemethyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate
SMILESC=CCC(NC(=O)CC)C(=O)NCC(=O)OC
InChIInChI=1S/C11H18N2O4/c1-4-6-8(13-9(14)5-2)11(16)12-7-10(15)17-3/h4,8H,1,5-7H2,2-3H3,(H,12,16)(H,13,14)
InChIKeyKKWTZRVOHWOVKG-UHFFFAOYSA-N
XLogP-0.25
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate?
The IUPAC name of methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate (CID 58637749) is methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate.
What is the SMILES notation for methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate?
The canonical SMILES for methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate is C=CCC(NC(=O)CC)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate?
The InChIKey is KKWTZRVOHWOVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-4-6-8(13-9(14)5-2)11(16)12-7-10(15)17-3/h4,8H,1,5-7H2,2-3H3,(H,12,16)(H,13,14).
What are the key properties of methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate?
methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate has a molecular weight of 242.27 g/mol, XLogP of -0.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(propanoylamino)pent-4-enoylamino]acetate is sourced from PubChem (CID 58637749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).