methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate

C14H20FNO2S — CID 55018705

IUPACmethyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
SMILESCCC(N)C(SCCC(=O)OC)c1ccccc1F
InChIInChI=1S/C14H20FNO2S/c1-3-12(16)14(19-9-8-13(17)18-2)10-6-4-5-7-11(10)15/h4-7,12,14H,3,8-9,16H2,1-2H3
InChIKeyUZFROZBWNQWROK-UHFFFAOYSA-N
MW285.38 g/mol
LogP2.90
Rot. Bonds7

About methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate

methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate (PubChem CID 55018705) has the molecular formula C14H20FNO2S and a molecular weight of 285.38 g/mol. Its IUPAC name is methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
PubChem CID55018705
Molecular FormulaC14H20FNO2S
Molecular Weight285.38 g/mol
Exact Mass285.12
IUPAC Namemethyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate
SMILESCCC(N)C(SCCC(=O)OC)c1ccccc1F
InChIInChI=1S/C14H20FNO2S/c1-3-12(16)14(19-9-8-13(17)18-2)10-6-4-5-7-11(10)15/h4-7,12,14H,3,8-9,16H2,1-2H3
InChIKeyUZFROZBWNQWROK-UHFFFAOYSA-N
XLogP2.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-amino-1-(3-chlorophenyl)butyl]sulfanylpropanoate
CID 55019811
methyl 2-[2-amino-1-(2-methoxyphenyl)butyl]sulfanylacetate
CID 55021558
methyl 2-[2-amino-1-(2-methylphenyl)butyl]sulfanylacetate
CID 55019062
methyl 3-[1-(2-dodecylphenyl)-2,3-dihydroxypropyl]sulfanylpropanoate
CID 15617465
ethyl (3S)-3-amino-3-(2-fluorophenyl)propanoate
CID 723062
methyl (2S,3R)-2-hydroxy-3-(3-methoxy-3-oxopropyl)sulfanyl-3-[2-(8-phenyloctyl)phenyl]propanoate
CID 15617486
3-[2-amino-1-(2-fluorophenyl)propyl]sulfanylpropan-1-ol
CID 66115906
methyl 4-[(2-fluorophenyl)methyl]hexanoate
CID 174497921
methyl (3R)-4-fluoro-3-(2-fluorophenyl)butanoate
CID 162412493
1-(2-fluorophenyl)-1-(oxetan-3-ylsulfanyl)butan-2-amine
CID 79325822
methyl 3-(2-fluorophenyl)-3-(methylamino)propanoate
CID 65235054
(2R)-2-(2-fluorophenyl)-4-methoxy-4-oxobutanoic acid
CID 157200249

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate?
The IUPAC name of methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate (CID 55018705) is methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate is CCC(N)C(SCCC(=O)OC)c1ccccc1F.
What is the InChIKey of methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate?
The InChIKey is UZFROZBWNQWROK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FNO2S/c1-3-12(16)14(19-9-8-13(17)18-2)10-6-4-5-7-11(10)15/h4-7,12,14H,3,8-9,16H2,1-2H3.
What are the key properties of methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate?
methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate has a molecular weight of 285.38 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-amino-1-(2-fluorophenyl)butyl]sulfanylpropanoate is sourced from PubChem (CID 55018705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).