(4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide

C11H20N2O2S — CID 88918278

IUPAC(4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide
SMILESC/C=C\C=C(/C)C(O)C(N)C(=O)NCCS
InChIInChI=1S/C11H20N2O2S/c1-3-4-5-8(2)10(14)9(12)11(15)13-6-7-16/h3-5,9-10,14,16H,6-7,12H2,1-2H3,(H,13,15)/b4-3-,8-5+
InChIKeyYGQNIAZPIYZCTN-HMRFFJRGSA-N
MW244.36 g/mol
LogP0.24
Rot. Bonds6

About (4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide

(4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide (PubChem CID 88918278) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is (4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide.

Molecular Properties

Compound Name(4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide
PubChem CID88918278
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name(4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide
SMILESC/C=C\C=C(/C)C(O)C(N)C(=O)NCCS
InChIInChI=1S/C11H20N2O2S/c1-3-4-5-8(2)10(14)9(12)11(15)13-6-7-16/h3-5,9-10,14,16H,6-7,12H2,1-2H3,(H,13,15)/b4-3-,8-5+
InChIKeyYGQNIAZPIYZCTN-HMRFFJRGSA-N
XLogP0.24
TPSA75.35 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide?
The IUPAC name of (4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide (CID 88918278) is (4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide.
What is the SMILES notation for (4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide?
The canonical SMILES for (4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide is C/C=C\C=C(/C)C(O)C(N)C(=O)NCCS.
What is the InChIKey of (4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide?
The InChIKey is YGQNIAZPIYZCTN-HMRFFJRGSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-3-4-5-8(2)10(14)9(12)11(15)13-6-7-16/h3-5,9-10,14,16H,6-7,12H2,1-2H3,(H,13,15)/b4-3-,8-5+.
What are the key properties of (4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide?
(4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide has a molecular weight of 244.36 g/mol, XLogP of 0.24, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-2-amino-3-hydroxy-4-methyl-N-(2-sulfanylethyl)octa-4,6-dienamide is sourced from PubChem (CID 88918278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).