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

C16H23NO11 — CID 145497909

IUPACdiethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate
SMILESCCOC(=O)CC[C@H](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)/t8-,9?,12?/m0/s1
InChIKeyRZALBKREMMIUMH-QTZUAFFRSA-N
MW405.36 g/mol
LogP-0.96
Rot. Bonds10

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

diethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate (PubChem CID 145497909) has the molecular formula C16H23NO11 and a molecular weight of 405.36 g/mol. Its IUPAC name is diethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate
PubChem CID145497909
Molecular FormulaC16H23NO11
Molecular Weight405.36 g/mol
Exact Mass405.13
IUPAC Namediethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate
SMILESCCOC(=O)CC[C@H](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)/t8-,9?,12?/m0/s1
InChIKeyRZALBKREMMIUMH-QTZUAFFRSA-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'}

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

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Related Compounds

ethyl 2-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]-4-methylsulfanylbutanoate
CID 54749015
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-pentoxy-2H-furan-5-one
CID 68591015
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfite
CID 71144881
(2R)-4-decoxy-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-2H-furan-5-one
CID 68591726
(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hexoxy-3-hydroxy-2H-furan-5-one
CID 68591424
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-nonadecoxy-2H-furan-5-one
CID 68590112
diethyl (2S)-2-[[2-(methylamino)benzoyl]amino]pentanedioate
CID 70540033
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxy]-2H-furan-5-one
CID 90048246
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 54751650
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
diethyl (2S)-2-[(5-aminothiophene-2-carbonyl)amino]pentanedioate
CID 10087888
[(2R)-2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate
CID 54690328

Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?
The IUPAC name of diethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate (CID 145497909) is diethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate.
What is the SMILES notation for diethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?
The canonical SMILES for diethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate is CCOC(=O)CC[C@H](NC(=O)OC1=C(O)C(C(O)CO)OC1=O)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?
The InChIKey is RZALBKREMMIUMH-QTZUAFFRSA-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)/t8-,9?,12?/m0/s1.
What are the key properties of diethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate?
diethyl (2S)-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 (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate is sourced from PubChem (CID 145497909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).