(2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid

C12H11FN2O3S — CID 114000105

IUPAC(2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C12H11FN2O3S/c1-7(16)15-10(12(17)18)6-19-11-3-2-9(13)4-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyWRKKCYCXCCOJDW-JTQLQIEISA-N
MW282.30 g/mol
LogP1.38
Rot. Bonds5

About (2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid (PubChem CID 114000105) has the molecular formula C12H11FN2O3S and a molecular weight of 282.30 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid
PubChem CID114000105
Molecular FormulaC12H11FN2O3S
Molecular Weight282.30 g/mol
Exact Mass282.05
IUPAC Name(2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSc1ccc(F)cc1C#N)C(=O)O
InChIInChI=1S/C12H11FN2O3S/c1-7(16)15-10(12(17)18)6-19-11-3-2-9(13)4-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyWRKKCYCXCCOJDW-JTQLQIEISA-N
XLogP1.38
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzylmercapturic acid
CID 107816
(R)-3-(4-fluorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581551
(R)-3-(4-cyanobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581628
(R)-2-((S)-3-mercapto-2-methylpropanamido)-3-(4-(methylthio)benzylthio)propanoic acid
CID 44581659
2-[2-(4-Cyanophenyl)sulfanylethylamino]acetic acid
CID 54583876
N-Acetyl-S-benzylcysteine
CID 561045
2-Acetamido-3-(3-phenylpropylsulfanyl)propanoic acid
CID 64142035
N-Acetyl-S-benzyl-D-cysteine
CID 853882
p-Fluoro-S-phenylmercapturic Acid; N-Acetyl-3-[(p-fluorophenyl)thio]alanine; N-Acetyl-S-(4-fluorophenyl)cysteine
CID 40427205
N-Acetyl-S-(2-phenylethyl)-L-cysteine
CID 44152716
d-Alanyl-2-[[4-(difluoromethyl)phenyl]thio]-glycine
CID 129661102
L-Cysteine, S-(phenylmethyl)-N-(trifluoroacetyl)-
CID 14607547

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid (CID 114000105) is (2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid is CC(=O)N[C@@H](CSc1ccc(F)cc1C#N)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid?
The InChIKey is WRKKCYCXCCOJDW-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11FN2O3S/c1-7(16)15-10(12(17)18)6-19-11-3-2-9(13)4-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid has a molecular weight of 282.30 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 114000105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).