2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid

C13H18FNO3S — CID 87566084

IUPAC2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid
SMILESCC(SCc1cccc(OCCF)c1)C(N)C(=O)O
InChIInChI=1S/C13H18FNO3S/c1-9(12(15)13(16)17)19-8-10-3-2-4-11(7-10)18-6-5-14/h2-4,7,9,12H,5-6,8,15H2,1H3,(H,16,17)
InChIKeyXYRKACLXSCLWCR-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.07
Rot. Bonds8

About 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid

2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid (PubChem CID 87566084) has the molecular formula C13H18FNO3S and a molecular weight of 287.36 g/mol. Its IUPAC name is 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid
PubChem CID87566084
Molecular FormulaC13H18FNO3S
Molecular Weight287.36 g/mol
Exact Mass287.10
IUPAC Name2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid
SMILESCC(SCc1cccc(OCCF)c1)C(N)C(=O)O
InChIInChI=1S/C13H18FNO3S/c1-9(12(15)13(16)17)19-8-10-3-2-4-11(7-10)18-6-5-14/h2-4,7,9,12H,5-6,8,15H2,1H3,(H,16,17)
InChIKeyXYRKACLXSCLWCR-UHFFFAOYSA-N
XLogP2.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408325
4-(2-Methoxybenzylthio)-2-aminobutanoic acid
CID 44408324
4-(3-(Trifluoromethoxy)benzylthio)-2-aminobutanoic acid
CID 44408245
H-Cys(pMeOBzl)-OH
CID 7009563
(3-Amino-3-carboxypropyl)-[2-(2-methoxyphenyl)ethyl]-methylsulfanium iodide
CID 45266258
(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanylpropanoic acid
CID 57380884
(2R)-2-amino-3-[diphenyl-(4-propoxyphenyl)methyl]sulfanyl-3-methylbutanoic acid
CID 57381098
(2S)-2-amino-4-[[3-[4-(3-ethoxyphenyl)phenyl]-4,4,4-trifluoro-3-hydroxybutyl]sulfonimidoyl]butanoic acid
CID 174247662
(2S)-2-amino-4-[2-[3-(trifluoromethoxy)phenyl]ethylsulfonimidoyl]butanoic acid
CID 174251098
(R)-2-Amino-3-(4-methoxy-benzylsulfanyl)propionic acid methyl ester
CID 14390800
(2R)-2-amino-3-[[4-(trifluoromethoxy)phenyl]methylsulfanyl]propanoic acid
CID 15453672
2-Amino-3-[[2-(difluoromethoxy)phenyl]methylsulfanyl]propanoic acid
CID 18381729

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid?
The IUPAC name of 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid (CID 87566084) is 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid.
What is the SMILES notation for 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid?
The canonical SMILES for 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid is CC(SCc1cccc(OCCF)c1)C(N)C(=O)O.
What is the InChIKey of 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid?
The InChIKey is XYRKACLXSCLWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3S/c1-9(12(15)13(16)17)19-8-10-3-2-4-11(7-10)18-6-5-14/h2-4,7,9,12H,5-6,8,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid?
2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]butanoic acid is sourced from PubChem (CID 87566084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).