2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid

C9H15NO3S — CID 76902006

IUPAC2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid
SMILESC=CCSCC(NC(=O)CC)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-3-5-14-6-7(9(12)13)10-8(11)4-2/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyHDFJUFZLKODSSB-UHFFFAOYSA-N
MW217.29 g/mol
LogP0.88
Rot. Bonds7

About 2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid

2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid (PubChem CID 76902006) has the molecular formula C9H15NO3S and a molecular weight of 217.29 g/mol. Its IUPAC name is 2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid
PubChem CID76902006
Molecular FormulaC9H15NO3S
Molecular Weight217.29 g/mol
Exact Mass217.08
IUPAC Name2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid
SMILESC=CCSCC(NC(=O)CC)C(=O)O
InChIInChI=1S/C9H15NO3S/c1-3-5-14-6-7(9(12)13)10-8(11)4-2/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13)
InChIKeyHDFJUFZLKODSSB-UHFFFAOYSA-N
XLogP0.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.29
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid?
The IUPAC name of 2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid (CID 76902006) is 2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid.
What is the SMILES notation for 2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid?
The canonical SMILES for 2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid is C=CCSCC(NC(=O)CC)C(=O)O.
What is the InChIKey of 2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid?
The InChIKey is HDFJUFZLKODSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3S/c1-3-5-14-6-7(9(12)13)10-8(11)4-2/h3,7H,1,4-6H2,2H3,(H,10,11)(H,12,13).
What are the key properties of 2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid?
2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid has a molecular weight of 217.29 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propanoylamino)-3-prop-2-enylsulfanylpropanoic acid is sourced from PubChem (CID 76902006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).