ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate

C12H15F2NO2S — CID 55145519

IUPACethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
SMILESCCOC(=O)C(N)CCSc1cc(F)ccc1F
InChIInChI=1S/C12H15F2NO2S/c1-2-17-12(16)10(15)5-6-18-11-7-8(13)3-4-9(11)14/h3-4,7,10H,2,5-6,15H2,1H3
InChIKeyQUQFYKQZPFRBBA-UHFFFAOYSA-N
MW275.32 g/mol
LogP2.34
Rot. Bonds6

About ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate

ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate (PubChem CID 55145519) has the molecular formula C12H15F2NO2S and a molecular weight of 275.32 g/mol. Its IUPAC name is ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
PubChem CID55145519
Molecular FormulaC12H15F2NO2S
Molecular Weight275.32 g/mol
Exact Mass275.08
IUPAC Nameethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
SMILESCCOC(=O)C(N)CCSc1cc(F)ccc1F
InChIInChI=1S/C12H15F2NO2S/c1-2-17-12(16)10(15)5-6-18-11-7-8(13)3-4-9(11)14/h3-4,7,10H,2,5-6,15H2,1H3
InChIKeyQUQFYKQZPFRBBA-UHFFFAOYSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.32
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate
CID 63034697
ethyl 4-(2,5-difluorophenyl)sulfanyl-2-(ethylamino)butanoate
CID 63033799
4-(2,5-difluorophenyl)sulfanyl-N-propylbutan-2-amine
CID 64649454
ethyl 3-(2-amino-5-fluorophenyl)sulfanylpropanoate
CID 79147797
3-(2,5-difluorophenyl)sulfanyl-2-ethoxypropanoic acid
CID 63099819
ethyl 2-amino-4-(2,3-dihydro-1H-inden-5-ylsulfanyl)butanoate
CID 63034861
ethyl 3-(2,5-difluorophenyl)-2-fluoro-3-hydroxypropanoate
CID 79366836
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 2-(2,4-difluorophenyl)sulfanyl-2-phenylacetate
CID 103603359
ethyl N-[2-(2,4-difluorophenyl)sulfanylacetyl]carbamate
CID 8837223
4-(2,5-difluorophenyl)sulfanylbutan-1-amine
CID 43530759
ethyl (2R)-2-(3,4-difluorophenyl)-2-hydroxyacetate
CID 94365189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate?
The IUPAC name of ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate (CID 55145519) is ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate is CCOC(=O)C(N)CCSc1cc(F)ccc1F.
What is the InChIKey of ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate?
The InChIKey is QUQFYKQZPFRBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S/c1-2-17-12(16)10(15)5-6-18-11-7-8(13)3-4-9(11)14/h3-4,7,10H,2,5-6,15H2,1H3.
What are the key properties of ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate?
ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate has a molecular weight of 275.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(2,5-difluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 55145519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).