N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide

C10H19NO5S — CID 91314025

IUPACN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide
SMILESCCCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1S
InChIInChI=1S/C10H19NO5S/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)16-10(7)17/h5,7-10,12,14-15,17H,2-4H2,1H3,(H,11,13)/t5-,7+,8-,9-,10+/m1/s1
InChIKeyXCUYBVHVCCRGAU-YXCNIWHNSA-N
MW265.33 g/mol
LogP-1.36
Rot. Bonds4

About N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide

N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide (PubChem CID 91314025) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide.

Molecular Properties

Compound NameN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide
PubChem CID91314025
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC NameN-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide
SMILESCCCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1S
InChIInChI=1S/C10H19NO5S/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)16-10(7)17/h5,7-10,12,14-15,17H,2-4H2,1H3,(H,11,13)/t5-,7+,8-,9-,10+/m1/s1
InChIKeyXCUYBVHVCCRGAU-YXCNIWHNSA-N
XLogP-1.36
TPSA99.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 90352171
N-[(5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 71235358
N-[(2R,4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 58852887
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]butanamide
CID 76510956
N-[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methyloxan-3-yl]butanamide
CID 57326091
N-[(2S,3S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 90277174
N-[(2S,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]acetamide
CID 118532689
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]butanamide
CID 159537443
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]hexadecanamide
CID 101090548
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 122492503
N-[(3S,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]propanamide
CID 11845328
4-oxo-N-[(5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]pentanamide
CID 59064645

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide?
The IUPAC name of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide (CID 91314025) is N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide.
What is the SMILES notation for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide?
The canonical SMILES for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide is CCCC(=O)N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1S.
What is the InChIKey of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide?
The InChIKey is XCUYBVHVCCRGAU-YXCNIWHNSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-2-3-6(13)11-7-9(15)8(14)5(4-12)16-10(7)17/h5,7-10,12,14-15,17H,2-4H2,1H3,(H,11,13)/t5-,7+,8-,9-,10+/m1/s1.
What are the key properties of N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide?
N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide has a molecular weight of 265.33 g/mol, XLogP of -1.36, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-sulfanyloxan-3-yl]butanamide is sourced from PubChem (CID 91314025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).