ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate

C16H23NO4S2 — CID 67247425

IUPACethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate
SMILESCCOC(=O)COc1c(SCC)cc(C(=O)CN)cc1SCC
InChIInChI=1S/C16H23NO4S2/c1-4-20-15(19)10-21-16-13(22-5-2)7-11(12(18)9-17)8-14(16)23-6-3/h7-8H,4-6,9-10,17H2,1-3H3
InChIKeyBDOFNSPQUQVDNM-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.99
Rot. Bonds10

About ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate

ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate (PubChem CID 67247425) has the molecular formula C16H23NO4S2 and a molecular weight of 357.50 g/mol. Its IUPAC name is ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate
PubChem CID67247425
Molecular FormulaC16H23NO4S2
Molecular Weight357.50 g/mol
Exact Mass357.11
IUPAC Nameethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate
SMILESCCOC(=O)COc1c(SCC)cc(C(=O)CN)cc1SCC
InChIInChI=1S/C16H23NO4S2/c1-4-20-15(19)10-21-16-13(22-5-2)7-11(12(18)9-17)8-14(16)23-6-3/h7-8H,4-6,9-10,17H2,1-3H3
InChIKeyBDOFNSPQUQVDNM-UHFFFAOYSA-N
XLogP2.99
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[4-(2-aminoacetyl)-2-ethylsulfanylphenoxy]acetate
CID 67246039
2-[4-(2-aminoacetyl)-2-(2-ethoxy-2-oxoethoxy)phenoxy]acetic acid
CID 23356773
ethyl 2-(4-amino-2,6-dimethylphenoxy)acetate
CID 5305638
ethyl 2-[3,5-bis(2-ethoxy-2-oxoethoxy)phenoxy]acetate
CID 71361550
ethyl 2-[4-(2-aminoacetyl)-2-ethyl-5-hydroxyphenoxy]acetate
CID 67247191
ethyl 2-(4-bromo-2,6-dimethylphenoxy)acetate
CID 875019
ethyl 2-(4-carbamothioyl-2,6-dimethylphenoxy)acetate
CID 65470204
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
ethyl 2-[[50,51,52,53,54,55,56-heptakis(2-ethoxy-2-oxoethoxy)-5,11,17,23,29,35,41,47-octa(octanoyl)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]acetate
CID 24766834
ethyl 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 4513854
ethyl 2-[4-(2-aminoethyl)-2,6-dibromophenoxy]acetate
CID 107739477
ethyl 2-[2,6-dibromo-4-(ethylaminomethyl)phenoxy]acetate
CID 107742173

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate (CID 67247425) is ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate is CCOC(=O)COc1c(SCC)cc(C(=O)CN)cc1SCC.
What is the InChIKey of ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate?
The InChIKey is BDOFNSPQUQVDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4S2/c1-4-20-15(19)10-21-16-13(22-5-2)7-11(12(18)9-17)8-14(16)23-6-3/h7-8H,4-6,9-10,17H2,1-3H3.
What are the key properties of ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate?
ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate has a molecular weight of 357.50 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-aminoacetyl)-2,6-bis(ethylsulfanyl)phenoxy]acetate is sourced from PubChem (CID 67247425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).