2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate

C21H33NO8S2 — CID 157246062

IUPAC2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OCCSCCSCCOC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C21H33NO8S2/c1-16(2)19(24)28-8-5-6-18(23)27-10-12-31-14-15-32-13-11-30-21(26)22-7-9-29-20(25)17(3)4/h1,3,5-15H2,2,4H3,(H,22,26)
InChIKeyLYMYHXICMISXFU-UHFFFAOYSA-N
MW491.63 g/mol
LogP2.74
Rot. Bonds18

About 2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate

2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate (PubChem CID 157246062) has the molecular formula C21H33NO8S2 and a molecular weight of 491.63 g/mol. Its IUPAC name is 2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate.

Molecular Properties

Compound Name2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
PubChem CID157246062
Molecular FormulaC21H33NO8S2
Molecular Weight491.63 g/mol
Exact Mass491.16
IUPAC Name2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
SMILESC=C(C)C(=O)OCCCC(=O)OCCSCCSCCOC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C21H33NO8S2/c1-16(2)19(24)28-8-5-6-18(23)27-10-12-31-14-15-32-13-11-30-21(26)22-7-9-29-20(25)17(3)4/h1,3,5-15H2,2,4H3,(H,22,26)
InChIKeyLYMYHXICMISXFU-UHFFFAOYSA-N
XLogP2.74
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.63
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-methyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]propyl]sulfanylethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 89211760
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 10156538
tert-butyl 6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoate
CID 88981147
1-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propan-2-yl 4-(2-methylprop-2-enoyloxy)butanoate
CID 159154859
[3,5,5-trimethyl-6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexyl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 58059959
3-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propanoic acid
CID 88965929
[5-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-2-oxopentyl]phosphonic acid
CID 122396505
[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 58107919
propyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157240660
2-[2-(propanoylamino)ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 167060925
2-[[3-[3-(2-bromoethoxy)-3-oxopropyl]sulfanyl-2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]propoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 59248520
2-(2-formyloxyethoxycarbonylamino)ethyl 2-methylprop-2-enoate
CID 89172590

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate?
The IUPAC name of 2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate (CID 157246062) is 2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate.
What is the SMILES notation for 2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate?
The canonical SMILES for 2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate is C=C(C)C(=O)OCCCC(=O)OCCSCCSCCOC(=O)NCCOC(=O)C(=C)C.
What is the InChIKey of 2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate?
The InChIKey is LYMYHXICMISXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO8S2/c1-16(2)19(24)28-8-5-6-18(23)27-10-12-31-14-15-32-13-11-30-21(26)22-7-9-29-20(25)17(3)4/h1,3,5-15H2,2,4H3,(H,22,26).
What are the key properties of 2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate?
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate has a molecular weight of 491.63 g/mol, XLogP of 2.74, 18 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate is sourced from PubChem (CID 157246062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).