2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate

C18H30N2O8S — CID 118680761

IUPAC2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate
SMILESCCC(COC(=O)CCCC(=O)NCCSC1CC(=O)NC1=O)OC(CO)OC
InChIInChI=1S/C18H30N2O8S/c1-3-12(28-17(10-21)26-2)11-27-16(24)6-4-5-14(22)19-7-8-29-13-9-15(23)20-18(13)25/h12-13,17,21H,3-11H2,1-2H3,(H,19,22)(H,20,23,25)
InChIKeyCENLMSUCNJKPFF-UHFFFAOYSA-N
MW434.51 g/mol
LogP-0.28
Rot. Bonds15

About 2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate

2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate (PubChem CID 118680761) has the molecular formula C18H30N2O8S and a molecular weight of 434.51 g/mol. Its IUPAC name is 2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate.

Molecular Properties

Compound Name2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate
PubChem CID118680761
Molecular FormulaC18H30N2O8S
Molecular Weight434.51 g/mol
Exact Mass434.17
IUPAC Name2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate
SMILESCCC(COC(=O)CCCC(=O)NCCSC1CC(=O)NC1=O)OC(CO)OC
InChIInChI=1S/C18H30N2O8S/c1-3-12(28-17(10-21)26-2)11-27-16(24)6-4-5-14(22)19-7-8-29-13-9-15(23)20-18(13)25/h12-13,17,21H,3-11H2,1-2H3,(H,19,22)(H,20,23,25)
InChIKeyCENLMSUCNJKPFF-UHFFFAOYSA-N
XLogP-0.28
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate
CID 146730664
6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane
CID 145348707
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[3-[2-[2-[3-(3-tert-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[3-[2-[2-[3-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol
CID 158462688
N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-8-(1-hydroxybutan-2-yloxy)-8-methoxy-5-oxooctanamide;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;5-[2-(2-hydroxy-1-methoxyethoxy)butoxy]-5-oxopentanoic acid
CID 158638032
8-(1-hydroxybutan-2-yloxy)-8-methoxy-N-[2-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(methylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]-5-oxooctanamide
CID 157386635
4-[2-[2-hydroxy-1-[2-[2-hydroxy-1-[3-hydroxy-2-(2-hydroxy-1-methoxyethoxy)propoxy]ethoxy]-3-[4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoyl]oxypropoxy]ethoxy]butoxy]-4-oxobutanoic acid
CID 59456660
3-[2-(2-hydroxy-1-methoxyethoxy)butoxycarbonylamino]propanoic acid
CID 122451526
5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
CID 130455562
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate
CID 89296084
[2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate
CID 89303663
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[3-[4-[(5-nitro-2-pyridinyl)disulfanyl]pentanoylamino]propylamino]-5-oxopentanoate;2-(2-hydroxy-1-methoxyethoxy)butan-1-ol;2-(2-hydroxy-1-propoxyethoxy)butan-1-ol
CID 159992126
(2-methoxy-2-pentan-3-yloxyethyl) 4-[3-[3-[(2-bromoacetyl)amino]propoxy]propylamino]-4-oxobutanoate
CID 122451535

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate?
The IUPAC name of 2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate (CID 118680761) is 2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate.
What is the SMILES notation for 2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate?
The canonical SMILES for 2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate is CCC(COC(=O)CCCC(=O)NCCSC1CC(=O)NC1=O)OC(CO)OC.
What is the InChIKey of 2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate?
The InChIKey is CENLMSUCNJKPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O8S/c1-3-12(28-17(10-21)26-2)11-27-16(24)6-4-5-14(22)19-7-8-29-13-9-15(23)20-18(13)25/h12-13,17,21H,3-11H2,1-2H3,(H,19,22)(H,20,23,25).
What are the key properties of 2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate?
2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate has a molecular weight of 434.51 g/mol, XLogP of -0.28, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate is sourced from PubChem (CID 118680761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).