diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate

C16H23NO11 — CID 54741800

IUPACdiethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)OC1=C(O)C(C(O)CO)OC1=O)C(=O)OCC
InChIInChI=1S/C16H23NO11/c1-3-25-10(20)6-5-8(14(22)26-4-2)17-16(24)28-13-11(21)12(9(19)7-18)27-15(13)23/h8-9,12,18-19,21H,3-7H2,1-2H3,(H,17,24)
InChIKeyRZALBKREMMIUMH-UHFFFAOYSA-N
MW405.36 g/mol
LogP-0.96
Rot. Bonds10

About diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate

diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate (PubChem CID 54741800) has the molecular formula C16H23NO11 and a molecular weight of 405.36 g/mol. Its IUPAC name is diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namediethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate
PubChem CID54741800
Molecular FormulaC16H23NO11
Molecular Weight405.36 g/mol
Exact Mass405.13
IUPAC Namediethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate
SMILESCCOC(=O)CCC(NC(=O)OC1=C(O)C(C(O)CO)OC1=O)C(=O)OCC
InChIInChI=1S/C16H23NO11/c1-3-25-10(20)6-5-8(14(22)26-4-2)17-16(24)28-13-11(21)12(9(19)7-18)27-15(13)23/h8-9,12,18-19,21H,3-7H2,1-2H3,(H,17,24)
InChIKeyRZALBKREMMIUMH-UHFFFAOYSA-N
XLogP-0.96
TPSA177.92 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.36
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?
The IUPAC name of diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate (CID 54741800) is diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate.
What is the SMILES notation for diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?
The canonical SMILES for diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate is CCOC(=O)CCC(NC(=O)OC1=C(O)C(C(O)CO)OC1=O)C(=O)OCC.
What is the InChIKey of diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?
The InChIKey is RZALBKREMMIUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO11/c1-3-25-10(20)6-5-8(14(22)26-4-2)17-16(24)28-13-11(21)12(9(19)7-18)27-15(13)23/h8-9,12,18-19,21H,3-7H2,1-2H3,(H,17,24).
What are the key properties of diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?
diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate has a molecular weight of 405.36 g/mol, XLogP of -0.96, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate is sourced from PubChem (CID 54741800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).