2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

C12H19NO11 — CID 87290153

IUPAC2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H19NO11/c13-5(3-14)9(19)10(20)6(15)4-24-8(18)2-12(23,11(21)22)1-7(16)17/h3,5-6,9-10,15,19-20,23H,1-2,4,13H2,(H,16,17)(H,21,22)/t5-,6+,9+,10+,12?/m0/s1
InChIKeyDWEHXKGDFMTCLK-ITQLTOJHSA-N
MW353.28 g/mol
LogP-4.18
Rot. Bonds11

About 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 87290153) has the molecular formula C12H19NO11 and a molecular weight of 353.28 g/mol. Its IUPAC name is 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID87290153
Molecular FormulaC12H19NO11
Molecular Weight353.28 g/mol
Exact Mass353.10
IUPAC Name2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESN[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C12H19NO11/c13-5(3-14)9(19)10(20)6(15)4-24-8(18)2-12(23,11(21)22)1-7(16)17/h3,5-6,9-10,15,19-20,23H,1-2,4,13H2,(H,16,17)(H,21,22)/t5-,6+,9+,10+,12?/m0/s1
InChIKeyDWEHXKGDFMTCLK-ITQLTOJHSA-N
XLogP-4.18
TPSA224.91 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.28
LogP ≤ 5-4.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

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
2-hydroxy-2-[2-oxo-2-[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxyethyl]butanedioic acid
CID 22855900
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
2-[2-[4-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87105264
2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87647310
(2S)-2-aminobutanedioic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 160666361
2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 58501610
ethane;2-(2-ethoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 173074280
2-[2-[8-(3,4-dicarboxy-3-hydroxybutanoyl)oxyoctoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87104965
azane;2-[2-[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
CID 87393097
azane;2-hydroxy-2-[2-(2-hydroxyethoxy)-2-oxoethyl]butanedioic acid
CID 175234551

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 87290153) is 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)COC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is DWEHXKGDFMTCLK-ITQLTOJHSA-N. The full InChI is InChI=1S/C12H19NO11/c13-5(3-14)9(19)10(20)6(15)4-24-8(18)2-12(23,11(21)22)1-7(16)17/h3,5-6,9-10,15,19-20,23H,1-2,4,13H2,(H,16,17)(H,21,22)/t5-,6+,9+,10+,12?/m0/s1.
What are the key properties of 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 353.28 g/mol, XLogP of -4.18, 11 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexoxy]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 87290153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).