sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate

C8H15NO10S — CID 90098083

IUPACsulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate
SMILESCC(=O)N[C@H](C(=O)OS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO10S/c1-3(11)9-5(8(15)19-20(16,17)18)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,16,17,18)/t4-,5+,6-,7-/m1/s1
InChIKeyJRURJNHTTNLSNT-XZBKPIIZSA-N
MW317.27 g/mol
LogP-4.09
Rot. Bonds7

About sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate

sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate (PubChem CID 90098083) has the molecular formula C8H15NO10S and a molecular weight of 317.27 g/mol. Its IUPAC name is sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate.

Molecular Properties

Compound Namesulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate
PubChem CID90098083
Molecular FormulaC8H15NO10S
Molecular Weight317.27 g/mol
Exact Mass317.04
IUPAC Namesulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate
SMILESCC(=O)N[C@H](C(=O)OS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO10S/c1-3(11)9-5(8(15)19-20(16,17)18)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,16,17,18)/t4-,5+,6-,7-/m1/s1
InChIKeyJRURJNHTTNLSNT-XZBKPIIZSA-N
XLogP-4.09
TPSA190.69 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.27
LogP ≤ 5-4.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4R,5R,6S)-5,6,7,8-tetrahydroxy-2,3-dioxooctan-4-yl]acetamide
CID 171378058
[(2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoyl]phosphonic acid
CID 174741301
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate
CID 87422880
[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 88615099
[(2S,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] sulfo carbonate
CID 174606028
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
azane;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;sulfuric acid
CID 175470140
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]oxysulfonyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 174384269
(3S,4S,5R,6S,7R)-4-acetamido-3,5,6,7,8-pentahydroxyoctanoic acid
CID 101270334

Frequently Asked Questions

What is the IUPAC name of sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate?
The IUPAC name of sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate (CID 90098083) is sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate.
What is the SMILES notation for sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate?
The canonical SMILES for sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate is CC(=O)N[C@H](C(=O)OS(=O)(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate?
The InChIKey is JRURJNHTTNLSNT-XZBKPIIZSA-N. The full InChI is InChI=1S/C8H15NO10S/c1-3(11)9-5(8(15)19-20(16,17)18)7(14)6(13)4(12)2-10/h4-7,10,12-14H,2H2,1H3,(H,9,11)(H,16,17,18)/t4-,5+,6-,7-/m1/s1.
What are the key properties of sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate?
sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate has a molecular weight of 317.27 g/mol, XLogP of -4.09, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sulfo (2S,3R,4S,5R)-2-acetamido-3,4,5,6-tetrahydroxyhexanoate is sourced from PubChem (CID 90098083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).