2-acetamido-3-prop-2-enylsulfanylpropanoic acid

C8H13NO3S — CID 21201338

IUPAC2-acetamido-3-prop-2-enylsulfanylpropanoic acid
SMILESC=CCSCC(NC(C)=O)C(=O)O
InChIInChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyLKRAEHUDIUJBSF-UHFFFAOYSA-N
MW203.26 g/mol
LogP0.49
Rot. Bonds6

About 2-acetamido-3-prop-2-enylsulfanylpropanoic acid

2-acetamido-3-prop-2-enylsulfanylpropanoic acid (PubChem CID 21201338) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is 2-acetamido-3-prop-2-enylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-prop-2-enylsulfanylpropanoic acid
PubChem CID21201338
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name2-acetamido-3-prop-2-enylsulfanylpropanoic acid
SMILESC=CCSCC(NC(C)=O)C(=O)O
InChIInChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12)
InChIKeyLKRAEHUDIUJBSF-UHFFFAOYSA-N
XLogP0.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.49
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-acetamido-3-prop-2-enylsulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-prop-2-enylsulfanylpropanoic acid (CID 21201338) is 2-acetamido-3-prop-2-enylsulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-prop-2-enylsulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-prop-2-enylsulfanylpropanoic acid is C=CCSCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-prop-2-enylsulfanylpropanoic acid?
The InChIKey is LKRAEHUDIUJBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3S/c1-3-4-13-5-7(8(11)12)9-6(2)10/h3,7H,1,4-5H2,2H3,(H,9,10)(H,11,12).
What are the key properties of 2-acetamido-3-prop-2-enylsulfanylpropanoic acid?
2-acetamido-3-prop-2-enylsulfanylpropanoic acid has a molecular weight of 203.26 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-prop-2-enylsulfanylpropanoic acid is sourced from PubChem (CID 21201338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).