[2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate

C19H37NO6S2 — CID 89303663

IUPAC[2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(COC(=O)CCCC(=O)NCCSS)O[C@@H](CO)C(C)(C)C
InChIInChI=1S/C19H37NO6S2/c1-18(2,3)14(12-21)25-17(26-19(4,5)6)13-24-16(23)9-7-8-15(22)20-10-11-28-27/h14,17,21,27H,7-13H2,1-6H3,(H,20,22)/t14-,17?/m0/s1
InChIKeyUJWIZDUXTAYVSM-MBIQTGHCSA-N
MW439.64 g/mol
LogP2.96
Rot. Bonds13

About [2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate

[2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate (PubChem CID 89303663) has the molecular formula C19H37NO6S2 and a molecular weight of 439.64 g/mol. Its IUPAC name is [2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate.

Molecular Properties

Compound Name[2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate
PubChem CID89303663
Molecular FormulaC19H37NO6S2
Molecular Weight439.64 g/mol
Exact Mass439.21
IUPAC Name[2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(COC(=O)CCCC(=O)NCCSS)O[C@@H](CO)C(C)(C)C
InChIInChI=1S/C19H37NO6S2/c1-18(2,3)14(12-21)25-17(26-19(4,5)6)13-24-16(23)9-7-8-15(22)20-10-11-28-27/h14,17,21,27H,7-13H2,1-6H3,(H,20,22)/t14-,17?/m0/s1
InChIKeyUJWIZDUXTAYVSM-MBIQTGHCSA-N
XLogP2.96
TPSA94.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 52.96
H-Bond Donors ≤ 53
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': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-[2-[1-hydroxy-7-[2-hydroxy-1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethoxy]-4,4,7-trimethyloctan-2-yl]oxy-2-[8-hydroxy-2,5,5-trimethyl-7-[1-[(2-methylpropan-2-yl)oxy]-2-[5-oxo-5-[2-[3-(2-propoxyethoxy)propanoylamino]ethylamino]pentanoyl]oxyethoxy]octan-2-yl]oxyethoxy]-5-oxopentanoic acid
CID 123942858
[2-(1-hydroxypropan-2-yloxy)-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-5-oxopentanoate
CID 139375802
2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate
CID 118680761
ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 144829353
2,3-dihydroxypropyl 6-(dodecanoylamino)hexanoate
CID 101073695
methyl 2-[2-(4-aminobutanoylamino)ethylsulfanyl]acetate
CID 119320170
2-methylpropyl 4-(pentanoylamino)butanoate
CID 58096464
bis(2,2-dimethoxyethyl) pentanedioate
CID 88691343
2-(2-hydroxy-1-methoxyethoxy)-3,3-dimethylbutan-1-ol
CID 118017315
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[[4-methyl-4-[(5-nitro-2-pyridinyl)disulfanyl]pentyl]amino]-5-oxopentanoate
CID 89296084
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 5-[2-[2,5-dioxo-1-[(4-propanoylcyclohexyl)methyl]pyrrolidin-3-yl]sulfanylethylamino]-5-oxopentanoate
CID 146730664
[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 6-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-ethyl-6-oxohexanoate
CID 123294458

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate?
The IUPAC name of [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) is [2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate.
What is the SMILES notation for [2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate?
The canonical SMILES for [2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate is CC(C)(C)OC(COC(=O)CCCC(=O)NCCSS)O[C@@H](CO)C(C)(C)C.
What is the InChIKey of [2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate?
The InChIKey is UJWIZDUXTAYVSM-MBIQTGHCSA-N. The full InChI is InChI=1S/C19H37NO6S2/c1-18(2,3)14(12-21)25-17(26-19(4,5)6)13-24-16(23)9-7-8-15(22)20-10-11-28-27/h14,17,21,27H,7-13H2,1-6H3,(H,20,22)/t14-,17?/m0/s1.
What are the key properties of [2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate?
[2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate has a molecular weight of 439.64 g/mol, XLogP of 2.96, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxy]ethyl] 5-[2-(disulfanyl)ethylamino]-5-oxopentanoate is sourced from PubChem (CID 89303663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).