2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid

C12H15NO11 — CID 91522034

IUPAC2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)OC1C(=O)OC(C(O)CO)C1=O)C(=O)O
InChIInChI=1S/C12H15NO11/c14-3-5(15)8-7(18)9(11(21)23-8)24-12(22)13-4(10(19)20)1-2-6(16)17/h4-5,8-9,14-15H,1-3H2,(H,13,22)(H,16,17)(H,19,20)
InChIKeyCQQPZYUHNQHBIM-UHFFFAOYSA-N
MW349.25 g/mol
LogP-2.75
Rot. Bonds8

About 2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid

2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid (PubChem CID 91522034) has the molecular formula C12H15NO11 and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid
PubChem CID91522034
Molecular FormulaC12H15NO11
Molecular Weight349.25 g/mol
Exact Mass349.06
IUPAC Name2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid
SMILESO=C(O)CCC(NC(=O)OC1C(=O)OC(C(O)CO)C1=O)C(=O)O
InChIInChI=1S/C12H15NO11/c14-3-5(15)8-7(18)9(11(21)23-8)24-12(22)13-4(10(19)20)1-2-6(16)17/h4-5,8-9,14-15H,1-3H2,(H,13,22)(H,16,17)(H,19,20)
InChIKeyCQQPZYUHNQHBIM-UHFFFAOYSA-N
XLogP-2.75
TPSA196.76 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 5-2.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(chloromethoxycarbonylamino)pentanedioic acid
CID 150490769
(2S)-2-(2-methylpropoxycarbonylamino)pentanedioic acid
CID 61143698
(2S)-2-(methoxycarbonylamino)pentanedioic acid;(2S)-2-(methylcarbamoylamino)pentanedioic acid
CID 161104290
2-(2,2,2-trichloroethoxycarbonylamino)pentanedioic acid
CID 10980221
(2R)-2-acetamidopentanedioic acid
CID 161394708
diethyl (2S)-2-[[2-(1,2-dihydroxyethyl)-3-hydroxy-5-oxo-2H-furan-4-yl]oxycarbonylamino]pentanedioate
CID 145497909
(2S)-2-(propan-2-ylcarbamoylamino)pentanedioic acid
CID 61143700
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]pentanedioic acid
CID 170835683
2-(3-methoxypropanoylamino)pentanedioic acid
CID 62590397
(2S)-2-(carbamoylamino)pentanedioic acid;zinc
CID 174598695
2-(propanoylamino)pentanedioic acid
CID 10436353
(2S)-2-(carbamoylamino)pentanedioic acid;copper
CID 159494539

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid?
The IUPAC name of 2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid (CID 91522034) is 2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid.
What is the SMILES notation for 2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid?
The canonical SMILES for 2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid is O=C(O)CCC(NC(=O)OC1C(=O)OC(C(O)CO)C1=O)C(=O)O.
What is the InChIKey of 2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid?
The InChIKey is CQQPZYUHNQHBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO11/c14-3-5(15)8-7(18)9(11(21)23-8)24-12(22)13-4(10(19)20)1-2-6(16)17/h4-5,8-9,14-15H,1-3H2,(H,13,22)(H,16,17)(H,19,20).
What are the key properties of 2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid?
2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid has a molecular weight of 349.25 g/mol, XLogP of -2.75, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,2-dihydroxyethyl)-2,4-dioxooxolan-3-yl]oxycarbonylamino]pentanedioic acid is sourced from PubChem (CID 91522034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).