methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate

C13H19FN2O2S — CID 145491338

IUPACmethyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1cccc(NCCF)c1
InChIInChI=1S/C13H19FN2O2S/c1-18-13(17)12(15)9-19-8-10-3-2-4-11(7-10)16-6-5-14/h2-4,7,12,16H,5-6,8-9,15H2,1H3
InChIKeyPFVZHJJQAKOOOL-UHFFFAOYSA-N
MW286.37 g/mol
LogP1.80
Rot. Bonds8

About methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate

methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate (PubChem CID 145491338) has the molecular formula C13H19FN2O2S and a molecular weight of 286.37 g/mol. Its IUPAC name is methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate
PubChem CID145491338
Molecular FormulaC13H19FN2O2S
Molecular Weight286.37 g/mol
Exact Mass286.12
IUPAC Namemethyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate
SMILESCOC(=O)C(N)CSCc1cccc(NCCF)c1
InChIInChI=1S/C13H19FN2O2S/c1-18-13(17)12(15)9-19-8-10-3-2-4-11(7-10)16-6-5-14/h2-4,7,12,16H,5-6,8-9,15H2,1H3
InChIKeyPFVZHJJQAKOOOL-UHFFFAOYSA-N
XLogP1.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate?
The IUPAC name of methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate (CID 145491338) is methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate is COC(=O)C(N)CSCc1cccc(NCCF)c1.
What is the InChIKey of methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate?
The InChIKey is PFVZHJJQAKOOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2S/c1-18-13(17)12(15)9-19-8-10-3-2-4-11(7-10)16-6-5-14/h2-4,7,12,16H,5-6,8-9,15H2,1H3.
What are the key properties of methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate?
methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate has a molecular weight of 286.37 g/mol, XLogP of 1.80, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[[3-(2-fluoroethylamino)phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 145491338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).