(2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid

C8H13NO3S — CID 10465488

IUPAC(2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid
SMILESC=CCSC[C@@H](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)/t7-/m1/s1
InChIKeyLKRAEHUDIUJBSF-SSDOTTSWSA-N
MW203.26 g/mol
LogP0.49
Rot. Bonds6

About (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid

(2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid (PubChem CID 10465488) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid
PubChem CID10465488
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name(2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid
SMILESC=CCSC[C@@H](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)/t7-/m1/s1
InChIKeyLKRAEHUDIUJBSF-SSDOTTSWSA-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 (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid?
The IUPAC name of (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid (CID 10465488) is (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid.
What is the SMILES notation for (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid?
The canonical SMILES for (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid is C=CCSC[C@@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid?
The InChIKey is LKRAEHUDIUJBSF-SSDOTTSWSA-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)/t7-/m1/s1.
What are the key properties of (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid?
(2S)-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 (2S)-2-acetamido-3-prop-2-enylsulfanylpropanoic acid is sourced from PubChem (CID 10465488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).