(2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate

C12H16FNO2S — CID 104909728

IUPAC(2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](N)C(=O)OCc1ccccc1F
InChIInChI=1S/C12H16FNO2S/c1-17-7-6-11(14)12(15)16-8-9-4-2-3-5-10(9)13/h2-5,11H,6-8,14H2,1H3/t11-/m1/s1
InChIKeyLSAXBNSEHFSBHK-LLVKDONJSA-N
MW257.33 g/mol
LogP1.95
Rot. Bonds6

About (2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate

(2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate (PubChem CID 104909728) has the molecular formula C12H16FNO2S and a molecular weight of 257.33 g/mol. Its IUPAC name is (2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
PubChem CID104909728
Molecular FormulaC12H16FNO2S
Molecular Weight257.33 g/mol
Exact Mass257.09
IUPAC Name(2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
SMILESCSCC[C@@H](N)C(=O)OCc1ccccc1F
InChIInChI=1S/C12H16FNO2S/c1-17-7-6-11(14)12(15)16-8-9-4-2-3-5-10(9)13/h2-5,11H,6-8,14H2,1H3/t11-/m1/s1
InChIKeyLSAXBNSEHFSBHK-LLVKDONJSA-N
XLogP1.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-fluorophenyl)methyl (2S)-2-aminopentanoate
CID 107565767
(2-fluorophenyl)methyl (2S)-2-amino-4-phenylbutanoate
CID 104983552
(2-fluorophenyl)methyl 4-amino-2-hydroxybutanoate
CID 107837622
4-[(2-fluorophenyl)methoxy]-2,3-dihydroxy-4-oxobutanoic acid
CID 150795709
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119320067
(3-chlorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate
CID 104909732
(4-methoxyphenyl)methyl 2-amino-4-methylsulfanylbutanoate
CID 61302709
1-phenylethyl (2S)-2-amino-4-methylsulfanylbutanoate
CID 61279257
(2-amino-4-methylsulfanylbutanoyl)oxymethyl 2-amino-4-methylsulfanylbutanoate
CID 158198459
(2-fluorophenyl)methyl 5-aminohexanoate
CID 82847460
(2S)-2-amino-4-[(2-fluorophenyl)methylsulfanyl]butanoic acid
CID 57255612
(2R)-2-amino-N-[1-(2-fluorophenyl)ethyl]-N-methyl-4-methylsulfanylbutanamide
CID 104907700

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate?
The IUPAC name of (2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate (CID 104909728) is (2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate?
The canonical SMILES for (2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate is CSCC[C@@H](N)C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate?
The InChIKey is LSAXBNSEHFSBHK-LLVKDONJSA-N. The full InChI is InChI=1S/C12H16FNO2S/c1-17-7-6-11(14)12(15)16-8-9-4-2-3-5-10(9)13/h2-5,11H,6-8,14H2,1H3/t11-/m1/s1.
What are the key properties of (2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate?
(2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate has a molecular weight of 257.33 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl (2R)-2-amino-4-methylsulfanylbutanoate is sourced from PubChem (CID 104909728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).