bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate

C14H22N2O6 — CID 40709383

IUPACbis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate
SMILESCC(C)NC(=O)COC(=O)/C=C/C(=O)OCC(=O)NC(C)C
InChIInChI=1S/C14H22N2O6/c1-9(2)15-11(17)7-21-13(19)5-6-14(20)22-8-12(18)16-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,16,18)/b6-5+
InChIKeyISWLEDHSZUSVIX-AATRIKPKSA-N
MW314.34 g/mol
LogP-0.32
Rot. Bonds8

About bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate

bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate (PubChem CID 40709383) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate
PubChem CID40709383
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Namebis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate
SMILESCC(C)NC(=O)COC(=O)/C=C/C(=O)OCC(=O)NC(C)C
InChIInChI=1S/C14H22N2O6/c1-9(2)15-11(17)7-21-13(19)5-6-14(20)22-8-12(18)16-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,16,18)/b6-5+
InChIKeyISWLEDHSZUSVIX-AATRIKPKSA-N
XLogP-0.32
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate?
The IUPAC name of bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate (CID 40709383) is bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate.
What is the SMILES notation for bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate?
The canonical SMILES for bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate is CC(C)NC(=O)COC(=O)/C=C/C(=O)OCC(=O)NC(C)C.
What is the InChIKey of bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate?
The InChIKey is ISWLEDHSZUSVIX-AATRIKPKSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-9(2)15-11(17)7-21-13(19)5-6-14(20)22-8-12(18)16-10(3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,17)(H,16,18)/b6-5+.
What are the key properties of bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate?
bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate has a molecular weight of 314.34 g/mol, XLogP of -0.32, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-oxo-2-(propan-2-ylamino)ethyl] (E)-but-2-enedioate is sourced from PubChem (CID 40709383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).