2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide

C11H19NO11 — CID 175889338

IUPAC2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide
SMILESNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C6H13NO6.C5H6O5/c7-6(13)5(12)4(11)3(10)2(9)1-8;6-3(5(9)10)1-2-4(7)8/h2-5,8-12H,1H2,(H2,7,13);1-2H2,(H,7,8)(H,9,10)/t2-,3-,4+,5-;/m1./s1
InChIKeyPAKXHJIJCXMFTR-JJKGCWMISA-N
MW341.27 g/mol
LogP-4.59
Rot. Bonds9

About 2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide

2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 175889338) has the molecular formula C11H19NO11 and a molecular weight of 341.27 g/mol. Its IUPAC name is 2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID175889338
Molecular FormulaC11H19NO11
Molecular Weight341.27 g/mol
Exact Mass341.10
IUPAC Name2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide
SMILESNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)CCC(=O)C(=O)O
InChIInChI=1S/C6H13NO6.C5H6O5/c7-6(13)5(12)4(11)3(10)2(9)1-8;6-3(5(9)10)1-2-4(7)8/h2-5,8-12H,1H2,(H2,7,13);1-2H2,(H,7,8)(H,9,10)/t2-,3-,4+,5-;/m1./s1
InChIKeyPAKXHJIJCXMFTR-JJKGCWMISA-N
XLogP-4.59
TPSA235.91 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.27
LogP ≤ 5-4.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

nitric acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide
CID 175089243
2,3,4,5,6-pentahydroxyhexanamide;sulfuric acid
CID 174474944
2-oxopentanedioic acid;propane-1,2,3-triol
CID 172704231
3,4,5,6,7-pentahydroxy-2-oxoheptanamide
CID 174921304
4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid
CID 54181846
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 5460054
(2S,3S,4R,5R)-N-deuterio-2,3,4,5,6-pentahydroxyhexanamide
CID 141062864
butanedioic acid;2-oxopentanedioic acid
CID 87572846
2-methylbutane-2,3-diamine;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide
CID 87948999
indium(3+);tris((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 24815492
4,5,6,7,8-pentahydroxyoctanoic acid
CID 87558664
CID 23618074
CID 23618074

Frequently Asked Questions

What is the IUPAC name of 2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of 2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide (CID 175889338) is 2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for 2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for 2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide is NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=C(O)CCC(=O)C(=O)O.
What is the InChIKey of 2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is PAKXHJIJCXMFTR-JJKGCWMISA-N. The full InChI is InChI=1S/C6H13NO6.C5H6O5/c7-6(13)5(12)4(11)3(10)2(9)1-8;6-3(5(9)10)1-2-4(7)8/h2-5,8-12H,1H2,(H2,7,13);1-2H2,(H,7,8)(H,9,10)/t2-,3-,4+,5-;/m1./s1.
What are the key properties of 2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide?
2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 341.27 g/mol, XLogP of -4.59, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopentanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 175889338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).