azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C12H23NO13 — CID 87393097

IUPACazane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESN.O=C(O)CC(O)(CC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C12H20O13.H3N/c13-3-4(14)7(18)8(19)9(20)10(21)25-6(17)2-12(24,11(22)23)1-5(15)16;/h4,7-10,13-14,18-21,24H,1-3H2,(H,15,16)(H,22,23);1H3/t4-,7-,8+,9-,10?,12?;/m1./s1
InChIKeyGNMNZJOLFSUAIR-UQFMQTMCSA-N
MW389.31 g/mol
LogP-4.87
Rot. Bonds11

About azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 87393097) has the molecular formula C12H23NO13 and a molecular weight of 389.31 g/mol. Its IUPAC name is azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Nameazane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID87393097
Molecular FormulaC12H23NO13
Molecular Weight389.31 g/mol
Exact Mass389.12
IUPAC Nameazane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESN.O=C(O)CC(O)(CC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
InChIInChI=1S/C12H20O13.H3N/c13-3-4(14)7(18)8(19)9(20)10(21)25-6(17)2-12(24,11(22)23)1-5(15)16;/h4,7-10,13-14,18-21,24H,1-3H2,(H,15,16)(H,22,23);1H3/t4-,7-,8+,9-,10?,12?;/m1./s1
InChIKeyGNMNZJOLFSUAIR-UQFMQTMCSA-N
XLogP-4.87
TPSA277.51 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500389.31
LogP ≤ 5-4.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[2-oxo-2-[(2S,3R,4S,5R)-1,2,4,5,6-pentahydroxyhexan-3-yl]oxyethyl]butanedioic acid
CID 88815200
2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 22855900
2-hydroxy-2-[2-oxo-2-(2,3,4,5,6-pentahydroxyhexoxy)ethyl]butanedioic acid
CID 19758673
2-hydroxy-2-[2-oxo-2-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]ethyl]butanedioic acid
CID 54495238
sodium;hydride;2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 173318336
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol;dihydrochloride
CID 173253240
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol;hydrofluoride
CID 174525270
carbonic acid;2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;pentane-1,2,3,4,5-pentol
CID 174644385
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] [(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] carbonate
CID 87374468
2-hydroxy-2-[2-oxo-2-(1,1,1-trihydroxypropan-2-yloxy)ethyl]butanedioic acid
CID 141090549
2-hydroxypropane-1,2,3-tricarboxylic acid;2,3,4,5,6-pentahydroxyhexanal;1,3,4,5,6-pentahydroxyhexan-2-one
CID 174335379
azane;2-hydroxyacetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;hydrate
CID 174959372

Frequently Asked Questions

What is the IUPAC name of azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 87393097) is azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is N.O=C(O)CC(O)(CC(=O)OC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O.
What is the InChIKey of azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is GNMNZJOLFSUAIR-UQFMQTMCSA-N. The full InChI is InChI=1S/C12H20O13.H3N/c13-3-4(14)7(18)8(19)9(20)10(21)25-6(17)2-12(24,11(22)23)1-5(15)16;/h4,7-10,13-14,18-21,24H,1-3H2,(H,15,16)(H,22,23);1H3/t4-,7-,8+,9-,10?,12?;/m1./s1.
What are the key properties of azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 389.31 g/mol, XLogP of -4.87, 11 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87393097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).