2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid

C11H17N3O5S — CID 177058218

IUPAC2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid
SMILESCCC(=O)NNC(=O)/C=C/SCC(NC(C)=O)C(=O)O
InChIInChI=1S/C11H17N3O5S/c1-3-9(16)13-14-10(17)4-5-20-6-8(11(18)19)12-7(2)15/h4-5,8H,3,6H2,1-2H3,(H,12,15)(H,13,16)(H,14,17)(H,18,19)/b5-4+
InChIKeyGSSFUHHJVNQNGB-SNAWJCMRSA-N
MW303.34 g/mol
LogP-0.62
Rot. Bonds7

About 2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid

2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid (PubChem CID 177058218) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid
PubChem CID177058218
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid
SMILESCCC(=O)NNC(=O)/C=C/SCC(NC(C)=O)C(=O)O
InChIInChI=1S/C11H17N3O5S/c1-3-9(16)13-14-10(17)4-5-20-6-8(11(18)19)12-7(2)15/h4-5,8H,3,6H2,1-2H3,(H,12,15)(H,13,16)(H,14,17)(H,18,19)/b5-4+
InChIKeyGSSFUHHJVNQNGB-SNAWJCMRSA-N
XLogP-0.62
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid (CID 177058218) is 2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid is CCC(=O)NNC(=O)/C=C/SCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid?
The InChIKey is GSSFUHHJVNQNGB-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-3-9(16)13-14-10(17)4-5-20-6-8(11(18)19)12-7(2)15/h4-5,8H,3,6H2,1-2H3,(H,12,15)(H,13,16)(H,14,17)(H,18,19)/b5-4+.
What are the key properties of 2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid?
2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid has a molecular weight of 303.34 g/mol, XLogP of -0.62, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[(E)-3-oxo-3-(2-propanoylhydrazinyl)prop-1-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 177058218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).