prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate

C16H20N2O5S — CID 74602645

IUPACprop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
SMILESC=CCOC(=O)C(CSc1cc(NC(C)=O)ccc1O)NC(C)=O
InChIInChI=1S/C16H20N2O5S/c1-4-7-23-16(22)13(18-11(3)20)9-24-15-8-12(17-10(2)19)5-6-14(15)21/h4-6,8,13,21H,1,7,9H2,2-3H3,(H,17,19)(H,18,20)
InChIKeyDPOLTMPLLWYRSB-UHFFFAOYSA-N
MW352.41 g/mol
LogP1.68
Rot. Bonds8

About prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate

prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate (PubChem CID 74602645) has the molecular formula C16H20N2O5S and a molecular weight of 352.41 g/mol. Its IUPAC name is prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
PubChem CID74602645
Molecular FormulaC16H20N2O5S
Molecular Weight352.41 g/mol
Exact Mass352.11
IUPAC Nameprop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate
SMILESC=CCOC(=O)C(CSc1cc(NC(C)=O)ccc1O)NC(C)=O
InChIInChI=1S/C16H20N2O5S/c1-4-7-23-16(22)13(18-11(3)20)9-24-15-8-12(17-10(2)19)5-6-14(15)21/h4-6,8,13,21H,1,7,9H2,2-3H3,(H,17,19)(H,18,20)
InChIKeyDPOLTMPLLWYRSB-UHFFFAOYSA-N
XLogP1.68
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate?
The IUPAC name of prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate (CID 74602645) is prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate.
What is the SMILES notation for prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate?
The canonical SMILES for prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate is C=CCOC(=O)C(CSc1cc(NC(C)=O)ccc1O)NC(C)=O.
What is the InChIKey of prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate?
The InChIKey is DPOLTMPLLWYRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5S/c1-4-7-23-16(22)13(18-11(3)20)9-24-15-8-12(17-10(2)19)5-6-14(15)21/h4-6,8,13,21H,1,7,9H2,2-3H3,(H,17,19)(H,18,20).
What are the key properties of prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate?
prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate has a molecular weight of 352.41 g/mol, XLogP of 1.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-acetamido-3-(5-acetamido-2-hydroxyphenyl)sulfanylpropanoate is sourced from PubChem (CID 74602645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).