[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate

C19H29NO7S2 — CID 161353590

IUPAC[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)SCCOCCSC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C19H29NO7S2/c1-14(2)17(22)26-8-5-6-16(21)28-12-10-25-11-13-29-19(24)20-7-9-27-18(23)15(3)4/h1,3,5-13H2,2,4H3,(H,20,24)
InChIKeyIVVHNWZPOOFZQY-UHFFFAOYSA-N
MW447.58 g/mol
LogP2.72
Rot. Bonds15

About [4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate

[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate (PubChem CID 161353590) has the molecular formula C19H29NO7S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is [4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate
PubChem CID161353590
Molecular FormulaC19H29NO7S2
Molecular Weight447.58 g/mol
Exact Mass447.14
IUPAC Name[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)SCCOCCSC(=O)NCCOC(=O)C(=C)C
InChIInChI=1S/C19H29NO7S2/c1-14(2)17(22)26-8-5-6-16(21)28-12-10-25-11-13-29-19(24)20-7-9-27-18(23)15(3)4/h1,3,5-13H2,2,4H3,(H,20,24)
InChIKeyIVVHNWZPOOFZQY-UHFFFAOYSA-N
XLogP2.72
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(4,4-dimethyl-3-oxopentyl)sulfanylcarbonylamino]ethyl 2-methylprop-2-enoate
CID 121300694
2-[2-[2-[2-[bis[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]ethylcarbamoylamino]ethyl 2-methylprop-2-enoate
CID 166530462
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethylsulfanyl]ethylsulfanyl]ethyl 4-(2-methylprop-2-enoyloxy)butanoate
CID 157246062
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
[17-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylamino]-4-oxoheptadecyl] 2-methylprop-2-enoate
CID 161284474
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
2-(carbonochloridoylamino)ethyl 2-methylprop-2-enoate
CID 18000331
3-acetamidopropyl 2-methylprop-2-enoate
CID 15055173
2-[2-[4-methyl-3-[2-(2-methylprop-2-enoyloxy)ethylsulfanylcarbonylamino]anilino]acetyl]sulfanylethyl 2-methylprop-2-enoate
CID 89394531
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 7979
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 139628547
2-[2-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 18762112

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate (CID 161353590) is [4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(=O)SCCOCCSC(=O)NCCOC(=O)C(=C)C.
What is the InChIKey of [4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate?
The InChIKey is IVVHNWZPOOFZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO7S2/c1-14(2)17(22)26-8-5-6-16(21)28-12-10-25-11-13-29-19(24)20-7-9-27-18(23)15(3)4/h1,3,5-13H2,2,4H3,(H,20,24).
What are the key properties of [4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate?
[4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate has a molecular weight of 447.58 g/mol, XLogP of 2.72, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoylsulfanyl]ethoxy]ethylsulfanyl]-4-oxobutyl] 2-methylprop-2-enoate is sourced from PubChem (CID 161353590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).