(2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid

C11H11FN2O2S — CID 64769673

IUPAC(2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid
SMILESN#Cc1ccc(F)cc1CSC[C@H](N)C(=O)O
InChIInChI=1S/C11H11FN2O2S/c12-9-2-1-7(4-13)8(3-9)5-17-6-10(14)11(15)16/h1-3,10H,5-6,14H2,(H,15,16)/t10-/m0/s1
InChIKeyCBEGSMXHIJHPRA-JTQLQIEISA-N
MW254.29 g/mol
LogP1.34
Rot. Bonds5

About (2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid

(2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid (PubChem CID 64769673) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is (2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid
PubChem CID64769673
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name(2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid
SMILESN#Cc1ccc(F)cc1CSC[C@H](N)C(=O)O
InChIInChI=1S/C11H11FN2O2S/c12-9-2-1-7(4-13)8(3-9)5-17-6-10(14)11(15)16/h1-3,10H,5-6,14H2,(H,15,16)/t10-/m0/s1
InChIKeyCBEGSMXHIJHPRA-JTQLQIEISA-N
XLogP1.34
TPSA87.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 66225641
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]propanoic acid
CID 107906923
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962
2-[(2-cyano-5-fluorophenyl)methylsulfinyl]-2-methylpropanoic acid
CID 114014556
(2R)-2-amino-3-[(6-fluoroquinolin-8-yl)methylsulfanyl]propanoic acid
CID 61141175
3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265482
methyl 2-amino-3-[(2-chloro-5-fluorophenyl)methylsulfanyl]propanoate
CID 102616235
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
2-[(2-cyano-5-fluorophenyl)methylamino]-2-methylpentanoic acid
CID 64770461
(2R)-2-amino-3-[(3-chloro-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 102846920
4-fluoro-2-[(3-methylphenyl)methylsulfanylmethyl]benzonitrile
CID 107906073
2-amino-3-(5-(18F)fluoro-2-hydroxyphenyl)propanoic acid
CID 10535946

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid?
The IUPAC name of (2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid (CID 64769673) is (2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid is N#Cc1ccc(F)cc1CSC[C@H](N)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid?
The InChIKey is CBEGSMXHIJHPRA-JTQLQIEISA-N. The full InChI is InChI=1S/C11H11FN2O2S/c12-9-2-1-7(4-13)8(3-9)5-17-6-10(14)11(15)16/h1-3,10H,5-6,14H2,(H,15,16)/t10-/m0/s1.
What are the key properties of (2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid?
(2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid has a molecular weight of 254.29 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[(2-cyano-5-fluorophenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 64769673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).