(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid

C12H11ClN2O3S — CID 107775382

IUPAC(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C12H11ClN2O3S/c1-7(16)15-10(12(17)18)6-19-11-4-9(13)3-2-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyBFPHASQZXQURFT-JTQLQIEISA-N
MW298.75 g/mol
LogP1.89
Rot. Bonds5

About (2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid

(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid (PubChem CID 107775382) has the molecular formula C12H11ClN2O3S and a molecular weight of 298.75 g/mol. Its IUPAC name is (2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid
PubChem CID107775382
Molecular FormulaC12H11ClN2O3S
Molecular Weight298.75 g/mol
Exact Mass298.02
IUPAC Name(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid
SMILESCC(=O)N[C@@H](CSc1cc(Cl)ccc1C#N)C(=O)O
InChIInChI=1S/C12H11ClN2O3S/c1-7(16)15-10(12(17)18)6-19-11-4-9(13)3-2-8(11)5-14/h2-4,10H,6H2,1H3,(H,15,16)(H,17,18)/t10-/m0/s1
InChIKeyBFPHASQZXQURFT-JTQLQIEISA-N
XLogP1.89
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(R)-3-(4-chlorobenzylthio)-2-((S)-3-mercapto-2-methylpropanamido)propanoic acid
CID 44581552
2-Chlorobenzylmercapturic acid
CID 162013
L-Cysteine, N-acetyl-S-(2(or 5)-chloro-5(or 2)-(trifluoromethyl)phenyl)-
CID 187422
2-Acetamido-3-(2-cyano-3-fluorophenyl)sulfanylpropanoic acid
CID 107768373
(2R)-2-acetamido-3-[(4-chloro-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 107774630
(2R)-2-acetamido-3-(2-cyano-3-fluorophenyl)sulfanylpropanoic acid
CID 107775179
2-Acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid
CID 107878570
(2R)-2-acetamido-3-[(4-chloro-3-fluorophenyl)methylsulfanyl]propanoic acid
CID 107878575
2-Acetamido-3-[(4-chloro-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 113642200
2-Acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid
CID 113999155
(2R)-2-acetamido-3-(2-cyano-4-fluorophenyl)sulfanylpropanoic acid
CID 114000105
2-[[2-[(4-Chlorophenyl)methylsulfanyl]acetyl]amino]-3-fluoropropanoic acid
CID 121946295

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid?
The IUPAC name of (2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid (CID 107775382) is (2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid is CC(=O)N[C@@H](CSc1cc(Cl)ccc1C#N)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid?
The InChIKey is BFPHASQZXQURFT-JTQLQIEISA-N. The full InChI is InChI=1S/C12H11ClN2O3S/c1-7(16)15-10(12(17)18)6-19-11-4-9(13)3-2-8(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-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid?
(2R)-2-acetamido-3-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid has a molecular weight of 298.75 g/mol, XLogP of 1.89, 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-(5-chloro-2-cyanophenyl)sulfanylpropanoic acid is sourced from PubChem (CID 107775382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).