(2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid

C12H10F2N2O3S — CID 107775223

IUPAC(2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSc1c(F)cc(C#N)cc1F)C(=O)O
InChIInChI=1S/C12H10F2N2O3S/c1-6(17)16-10(12(18)19)5-20-11-8(13)2-7(4-15)3-9(11)14/h2-3,10H,5H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyMYFCOOBFMRBHOP-JTQLQIEISA-N
MW300.29 g/mol
LogP1.52
Rot. Bonds5

About (2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid (PubChem CID 107775223) has the molecular formula C12H10F2N2O3S and a molecular weight of 300.29 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid
PubChem CID107775223
Molecular FormulaC12H10F2N2O3S
Molecular Weight300.29 g/mol
Exact Mass300.04
IUPAC Name(2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSc1c(F)cc(C#N)cc1F)C(=O)O
InChIInChI=1S/C12H10F2N2O3S/c1-6(17)16-10(12(18)19)5-20-11-8(13)2-7(4-15)3-9(11)14/h2-3,10H,5H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1
InChIKeyMYFCOOBFMRBHOP-JTQLQIEISA-N
XLogP1.52
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Benzylmercapturic acid
CID 107816
(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
N-Acetyl-S-benzyl-D-cysteine
CID 853882
d-Alanyl-2-[[4-(difluoromethyl)phenyl]thio]-glycine
CID 129661102
L-Cysteine, S-(phenylmethyl)-N-(trifluoroacetyl)-
CID 14607547
2-Acetamido-3-[(4-fluorophenyl)methylsulfanyl]propanoic acid
CID 54421477
N-acetyl-S-(2-fluorobenzyl)cysteine
CID 64141834
2-Acetamido-3-[(3-fluorophenyl)methylsulfanyl]propanoic acid
CID 64142417
(2R)-2-acetamido-3-[(2-fluorophenyl)methylsulfanyl]propanoic acid
CID 95298337

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid (CID 107775223) is (2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid is CC(=O)N[C@@H](CSc1c(F)cc(C#N)cc1F)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid?
The InChIKey is MYFCOOBFMRBHOP-JTQLQIEISA-N. The full InChI is InChI=1S/C12H10F2N2O3S/c1-6(17)16-10(12(18)19)5-20-11-8(13)2-7(4-15)3-9(11)14/h2-3,10H,5H2,1H3,(H,16,17)(H,18,19)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid has a molecular weight of 300.29 g/mol, XLogP of 1.52, 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-(4-cyano-2,6-difluorophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 107775223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).