diethyl (2R)-2-(prop-2-enoylamino)pentanedioate

C12H19NO5 — CID 58520531

IUPACdiethyl (2R)-2-(prop-2-enoylamino)pentanedioate
SMILESC=CC(=O)N[C@H](CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19NO5/c1-4-10(14)13-9(12(16)18-6-3)7-8-11(15)17-5-2/h4,9H,1,5-8H2,2-3H3,(H,13,14)/t9-/m1/s1
InChIKeyAKGXHROAFGTPJF-SECBINFHSA-N
MW257.29 g/mol
LogP0.56
Rot. Bonds8

About diethyl (2R)-2-(prop-2-enoylamino)pentanedioate

diethyl (2R)-2-(prop-2-enoylamino)pentanedioate (PubChem CID 58520531) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is diethyl (2R)-2-(prop-2-enoylamino)pentanedioate.

Molecular Properties

Compound Namediethyl (2R)-2-(prop-2-enoylamino)pentanedioate
PubChem CID58520531
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Namediethyl (2R)-2-(prop-2-enoylamino)pentanedioate
SMILESC=CC(=O)N[C@H](CCC(=O)OCC)C(=O)OCC
InChIInChI=1S/C12H19NO5/c1-4-10(14)13-9(12(16)18-6-3)7-8-11(15)17-5-2/h4,9H,1,5-8H2,2-3H3,(H,13,14)/t9-/m1/s1
InChIKeyAKGXHROAFGTPJF-SECBINFHSA-N
XLogP0.56
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R)-2-(prop-2-enoylamino)pentanedioate?
The IUPAC name of diethyl (2R)-2-(prop-2-enoylamino)pentanedioate (CID 58520531) is diethyl (2R)-2-(prop-2-enoylamino)pentanedioate.
What is the SMILES notation for diethyl (2R)-2-(prop-2-enoylamino)pentanedioate?
The canonical SMILES for diethyl (2R)-2-(prop-2-enoylamino)pentanedioate is C=CC(=O)N[C@H](CCC(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl (2R)-2-(prop-2-enoylamino)pentanedioate?
The InChIKey is AKGXHROAFGTPJF-SECBINFHSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-10(14)13-9(12(16)18-6-3)7-8-11(15)17-5-2/h4,9H,1,5-8H2,2-3H3,(H,13,14)/t9-/m1/s1.
What are the key properties of diethyl (2R)-2-(prop-2-enoylamino)pentanedioate?
diethyl (2R)-2-(prop-2-enoylamino)pentanedioate has a molecular weight of 257.29 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R)-2-(prop-2-enoylamino)pentanedioate is sourced from PubChem (CID 58520531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).