2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate

C17H26N2O5S2 — CID 123561638

IUPAC2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate
SMILESC=CC(=O)NCNCCC(=C)C(=O)OCCSSCCOC(=O)C(=C)C
InChIInChI=1S/C17H26N2O5S2/c1-5-15(20)19-12-18-7-6-14(4)17(22)24-9-11-26-25-10-8-23-16(21)13(2)3/h5,18H,1-2,4,6-12H2,3H3,(H,19,20)
InChIKeyMSBZSNVHNQAGMS-UHFFFAOYSA-N
MW402.54 g/mol
LogP1.83
Rot. Bonds15

About 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate

2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate (PubChem CID 123561638) has the molecular formula C17H26N2O5S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate.

Molecular Properties

Compound Name2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate
PubChem CID123561638
Molecular FormulaC17H26N2O5S2
Molecular Weight402.54 g/mol
Exact Mass402.13
IUPAC Name2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate
SMILESC=CC(=O)NCNCCC(=C)C(=O)OCCSSCCOC(=O)C(=C)C
InChIInChI=1S/C17H26N2O5S2/c1-5-15(20)19-12-18-7-6-14(4)17(22)24-9-11-26-25-10-8-23-16(21)13(2)3/h5,18H,1-2,4,6-12H2,3H3,(H,19,20)
InChIKeyMSBZSNVHNQAGMS-UHFFFAOYSA-N
XLogP1.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 159018116
2-[3-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]propanoylamino]acetic acid
CID 143799212
2-[3-[acetyl-[2-(prop-2-enoylamino)ethyl]amino]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 154988870
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 10156538
2-(diethylamino)ethyl 2-methylprop-2-enoate;N-ethylprop-2-enamide;methane
CID 161409865
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;dodecakis(prop-1-ene)
CID 173326779
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;hexakis(prop-1-ene)
CID 173226000
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;nonakis(prop-1-ene)
CID 173068986
N-(hydroxymethyl)prop-2-enamide;2-isocyanatoethyl 2-methylprop-2-enoate
CID 88605644
2-[[(1E)-1-(methylideneamino)buta-1,3-dienyl]disulfanyl]ethyl 2-methylprop-2-enoate
CID 144786341
3-[dimethoxy-[(prop-2-enoylamino)methoxy]silyl]propyl 2-methylprop-2-enoate
CID 139788654

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate?
The IUPAC name of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate (CID 123561638) is 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate.
What is the SMILES notation for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate?
The canonical SMILES for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate is C=CC(=O)NCNCCC(=C)C(=O)OCCSSCCOC(=O)C(=C)C.
What is the InChIKey of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate?
The InChIKey is MSBZSNVHNQAGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5S2/c1-5-15(20)19-12-18-7-6-14(4)17(22)24-9-11-26-25-10-8-23-16(21)13(2)3/h5,18H,1-2,4,6-12H2,3H3,(H,19,20).
What are the key properties of 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate?
2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate has a molecular weight of 402.54 g/mol, XLogP of 1.83, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylidene-4-[(prop-2-enoylamino)methylamino]butanoate is sourced from PubChem (CID 123561638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).