(2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid

C10H19NO8 — CID 71751459

IUPAC(2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
SMILESCN(C)CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m0/s1
InChIKeyZQTHOIGMSJMBLM-DBNIFQIXSA-N
MW281.26 g/mol
LogP-3.38
Rot. Bonds8

About (2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid

(2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid (PubChem CID 71751459) has the molecular formula C10H19NO8 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
PubChem CID71751459
Molecular FormulaC10H19NO8
Molecular Weight281.26 g/mol
Exact Mass281.11
IUPAC Name(2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
SMILESCN(C)CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m0/s1
InChIKeyZQTHOIGMSJMBLM-DBNIFQIXSA-N
XLogP-3.38
TPSA147.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 5-3.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate
CID 98042571
(2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid
CID 87553257
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid
CID 57190558
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-(3-sulfanylpropanoyloxy)hexyl] 3-sulfanylpropanoate
CID 21118791
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] acetate
CID 88706465
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid?
The IUPAC name of (2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid (CID 71751459) is (2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid?
The canonical SMILES for (2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid is CN(C)CC(=O)OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid?
The InChIKey is ZQTHOIGMSJMBLM-DBNIFQIXSA-N. The full InChI is InChI=1S/C10H19NO8/c1-11(2)3-6(13)19-4-5(12)7(14)8(15)9(16)10(17)18/h5,7-9,12,14-16H,3-4H2,1-2H3,(H,17,18)/t5-,7-,8+,9-/m0/s1.
What are the key properties of (2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid?
(2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid has a molecular weight of 281.26 g/mol, XLogP of -3.38, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid is sourced from PubChem (CID 71751459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).