[4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

C15H17NO8 — CID 139301347

IUPAC[4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESC=CC(=O)Nc1ccc(OC(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H17NO8/c1-2-9(17)16-7-3-5-8(6-4-7)23-15(22)13-11(19)10(18)12(20)14(21)24-13/h2-6,10-14,18-21H,1H2,(H,16,17)/t10-,11-,12+,13-,14+/m0/s1
InChIKeyUAEQUSUITFPLSH-PDWCTOEPSA-N
MW339.30 g/mol
LogP-1.48
Rot. Bonds4

About [4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate

[4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (PubChem CID 139301347) has the molecular formula C15H17NO8 and a molecular weight of 339.30 g/mol. Its IUPAC name is [4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name[4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
PubChem CID139301347
Molecular FormulaC15H17NO8
Molecular Weight339.30 g/mol
Exact Mass339.10
IUPAC Name[4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate
SMILESC=CC(=O)Nc1ccc(OC(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H17NO8/c1-2-9(17)16-7-3-5-8(6-4-7)23-15(22)13-11(19)10(18)12(20)14(21)24-13/h2-6,10-14,18-21H,1H2,(H,16,17)/t10-,11-,12+,13-,14+/m0/s1
InChIKeyUAEQUSUITFPLSH-PDWCTOEPSA-N
XLogP-1.48
TPSA145.55 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 5-1.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The IUPAC name of [4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate (CID 139301347) is [4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate.
What is the SMILES notation for [4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The canonical SMILES for [4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is C=CC(=O)Nc1ccc(OC(=O)[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of [4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
The InChIKey is UAEQUSUITFPLSH-PDWCTOEPSA-N. The full InChI is InChI=1S/C15H17NO8/c1-2-9(17)16-7-3-5-8(6-4-7)23-15(22)13-11(19)10(18)12(20)14(21)24-13/h2-6,10-14,18-21H,1H2,(H,16,17)/t10-,11-,12+,13-,14+/m0/s1.
What are the key properties of [4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate?
[4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate has a molecular weight of 339.30 g/mol, XLogP of -1.48, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(prop-2-enoylamino)phenyl] (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate is sourced from PubChem (CID 139301347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).