(2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid

C17H22N2O10S — CID 139301343

IUPAC(2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid
SMILESC=CC(=O)Nc1ccc(O[C@H]2O[C@@H](CO)C(O)(S(=O)(=O)O)[C@@H](O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C17H22N2O10S/c1-3-13(22)19-10-4-6-11(7-5-10)28-16-14(18-9(2)21)15(23)17(24,30(25,26)27)12(8-20)29-16/h3-7,12,14-16,20,23-24H,1,8H2,2H3,(H,18,21)(H,19,22)(H,25,26,27)/t12-,14-,15-,16-,17?/m0/s1
InChIKeyGFXPELNTORUQNR-ZCMREZEWSA-N
MW446.43 g/mol
LogP-1.65
Rot. Bonds7

About (2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid

(2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid (PubChem CID 139301343) has the molecular formula C17H22N2O10S and a molecular weight of 446.43 g/mol. Its IUPAC name is (2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid.

Molecular Properties

Compound Name(2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid
PubChem CID139301343
Molecular FormulaC17H22N2O10S
Molecular Weight446.43 g/mol
Exact Mass446.10
IUPAC Name(2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid
SMILESC=CC(=O)Nc1ccc(O[C@H]2O[C@@H](CO)C(O)(S(=O)(=O)O)[C@@H](O)[C@@H]2NC(C)=O)cc1
InChIInChI=1S/C17H22N2O10S/c1-3-13(22)19-10-4-6-11(7-5-10)28-16-14(18-9(2)21)15(23)17(24,30(25,26)27)12(8-20)29-16/h3-7,12,14-16,20,23-24H,1,8H2,2H3,(H,18,21)(H,19,22)(H,25,26,27)/t12-,14-,15-,16-,17?/m0/s1
InChIKeyGFXPELNTORUQNR-ZCMREZEWSA-N
XLogP-1.65
TPSA191.72 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 5-1.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid?
The IUPAC name of (2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid (CID 139301343) is (2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid.
What is the SMILES notation for (2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid?
The canonical SMILES for (2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid is C=CC(=O)Nc1ccc(O[C@H]2O[C@@H](CO)C(O)(S(=O)(=O)O)[C@@H](O)[C@@H]2NC(C)=O)cc1.
What is the InChIKey of (2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid?
The InChIKey is GFXPELNTORUQNR-ZCMREZEWSA-N. The full InChI is InChI=1S/C17H22N2O10S/c1-3-13(22)19-10-4-6-11(7-5-10)28-16-14(18-9(2)21)15(23)17(24,30(25,26)27)12(8-20)29-16/h3-7,12,14-16,20,23-24H,1,8H2,2H3,(H,18,21)(H,19,22)(H,25,26,27)/t12-,14-,15-,16-,17?/m0/s1.
What are the key properties of (2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid?
(2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid has a molecular weight of 446.43 g/mol, XLogP of -1.65, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5S,6R)-5-acetamido-3,4-dihydroxy-2-(hydroxymethyl)-6-[4-(prop-2-enoylamino)phenoxy]oxane-3-sulfonic acid is sourced from PubChem (CID 139301343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).