(2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid

C8H10F3NO3S — CID 91012731

IUPAC(2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSC=CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO3S/c1-5(13)12-6(7(14)15)4-16-3-2-8(9,10)11/h2-3,6H,4H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyORXNZKLRNGSVAB-LURJTMIESA-N
MW257.23 g/mol
LogP1.38
Rot. Bonds5

About (2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid

(2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid (PubChem CID 91012731) has the molecular formula C8H10F3NO3S and a molecular weight of 257.23 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid
PubChem CID91012731
Molecular FormulaC8H10F3NO3S
Molecular Weight257.23 g/mol
Exact Mass257.03
IUPAC Name(2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid
SMILESCC(=O)N[C@@H](CSC=CC(F)(F)F)C(=O)O
InChIInChI=1S/C8H10F3NO3S/c1-5(13)12-6(7(14)15)4-16-3-2-8(9,10)11/h2-3,6H,4H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1
InChIKeyORXNZKLRNGSVAB-LURJTMIESA-N
XLogP1.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-acetamido-3-(prop-2-enyldisulfanyl)propanoic acid
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(2R)-2-acetamido-3-(trifluoromethylsulfonyl)propanoic acid
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CID 58429801
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid (CID 91012731) is (2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSC=CC(F)(F)F)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid?
The InChIKey is ORXNZKLRNGSVAB-LURJTMIESA-N. The full InChI is InChI=1S/C8H10F3NO3S/c1-5(13)12-6(7(14)15)4-16-3-2-8(9,10)11/h2-3,6H,4H2,1H3,(H,12,13)(H,14,15)/t6-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid?
(2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid has a molecular weight of 257.23 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(3,3,3-trifluoroprop-1-enylsulfanyl)propanoic acid is sourced from PubChem (CID 91012731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).