2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid

C9H17NO7S — CID 20720053

IUPAC2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
SMILESNC(CSC1OC(CO)C(O)C(O)C1O)C(=O)O
InChIInChI=1S/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)
InChIKeyWWUVPKJYNTWYIZ-UHFFFAOYSA-N
MW283.30 g/mol
LogP-3.07
Rot. Bonds5

About 2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid

2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid (PubChem CID 20720053) has the molecular formula C9H17NO7S and a molecular weight of 283.30 g/mol. Its IUPAC name is 2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
PubChem CID20720053
Molecular FormulaC9H17NO7S
Molecular Weight283.30 g/mol
Exact Mass283.07
IUPAC Name2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid
SMILESNC(CSC1OC(CO)C(O)C(O)C1O)C(=O)O
InChIInChI=1S/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16)
InChIKeyWWUVPKJYNTWYIZ-UHFFFAOYSA-N
XLogP-3.07
TPSA153.47 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.30
LogP ≤ 5-3.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2,4-diamino-4-oxobutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 160868512
2-amino-4-methylsulfanylbutanoic acid;(2S,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 142648969
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]disulfanyl]oxane-3,4,5-triol
CID 87850351
2-amino-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 174237871
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-propylsulfanyloxane-3,4,5-triol
CID 14775982
(2S,3S,4S,5S,6R)-2-(7-aminoheptylsulfanyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22812662
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetonitrile
CID 132563280
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S)-2-amino-3-hydroxypropanoate
CID 21307880
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 51404259
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-methylsulfanyloxane-3,4,5-triol
CID 67362044
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol;2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 174831518
(3S,4R,5R,6S)-2-(hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 132770107

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid (CID 20720053) is 2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid is NC(CSC1OC(CO)C(O)C(O)C1O)C(=O)O.
What is the InChIKey of 2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
The InChIKey is WWUVPKJYNTWYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO7S/c10-3(8(15)16)2-18-9-7(14)6(13)5(12)4(1-11)17-9/h3-7,9,11-14H,1-2,10H2,(H,15,16).
What are the key properties of 2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid?
2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid has a molecular weight of 283.30 g/mol, XLogP of -3.07, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 20720053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).