[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate

C13H26N2O6S2 — CID 118930170

IUPAC[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate
SMILESCCC(CO)OC(O)COC(=O)NCCC(=O)NCCSSC
InChIInChI=1S/C13H26N2O6S2/c1-3-10(8-16)21-12(18)9-20-13(19)15-5-4-11(17)14-6-7-23-22-2/h10,12,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)
InChIKeyBSCJJNHQSOFLBB-UHFFFAOYSA-N
MW370.49 g/mol
LogP0.34
Rot. Bonds13

About [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate

[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate (PubChem CID 118930170) has the molecular formula C13H26N2O6S2 and a molecular weight of 370.49 g/mol. Its IUPAC name is [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate
PubChem CID118930170
Molecular FormulaC13H26N2O6S2
Molecular Weight370.49 g/mol
Exact Mass370.12
IUPAC Name[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate
SMILESCCC(CO)OC(O)COC(=O)NCCC(=O)NCCSSC
InChIInChI=1S/C13H26N2O6S2/c1-3-10(8-16)21-12(18)9-20-13(19)15-5-4-11(17)14-6-7-23-22-2/h10,12,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19)
InChIKeyBSCJJNHQSOFLBB-UHFFFAOYSA-N
XLogP0.34
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.49
LogP ≤ 50.34
H-Bond Donors ≤ 54
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'}

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Related Compounds

[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] [3-oxo-3-(2-sulfanylethylamino)propyl] carbonate
CID 122463070
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
CID 90360417
N-[3-[2-(2-aminoethyldisulfanyl)ethylamino]-3-oxopropyl]-4-hydroxy-3,3-dimethylbutanamide
CID 138497832
3-[2-(2-hydroxy-1-methoxyethoxy)butoxycarbonylamino]propanoic acid
CID 122451526
[2-hydroxy-2-(1-hydroxy-4,4,6-trimethylheptan-2-yl)oxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 134534883
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]-3-oxopropyl]carbamate
CID 118014282
N-[2-[2-(butanoylamino)ethyldisulfanyl]ethyl]butanamide
CID 56621011
2-amino-2-[[1-[3-[2-[2-[3-[2-[3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoylamino]ethylamino]-3-oxopropoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]methylsulfanyl]acetic acid
CID 126653642
3-(2,3-dihydroxypropoxycarbonylamino)propanoic acid
CID 155479234
ethane;[2-[1-(ethylamino)-2-hydroxyethoxy]-2-[(2-methylpropan-2-yl)oxy]ethyl] N-[3-[2-(3-hydroxypropanoylamino)ethylamino]-3-oxopropyl]carbamate
CID 144829353
ethane;1-(1-hydroxy-4,4-dimethylpentan-2-yl)oxyethane-1,2-diol;3-[[2-(1-hydroxy-4,4-dimethylpentan-2-yl)oxy-2-[(2-methylpropan-2-yl)oxy]ethoxy]carbonylamino]propanoic acid;2-methylpropane
CID 144829391
2-methylpropyl N-[2-(4-oxopentanoylamino)ethyl]carbamate
CID 108574950

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate?
The IUPAC name of [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate (CID 118930170) is [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate.
What is the SMILES notation for [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate?
The canonical SMILES for [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate is CCC(CO)OC(O)COC(=O)NCCC(=O)NCCSSC.
What is the InChIKey of [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate?
The InChIKey is BSCJJNHQSOFLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O6S2/c1-3-10(8-16)21-12(18)9-20-13(19)15-5-4-11(17)14-6-7-23-22-2/h10,12,16,18H,3-9H2,1-2H3,(H,14,17)(H,15,19).
What are the key properties of [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate?
[2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate has a molecular weight of 370.49 g/mol, XLogP of 0.34, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(1-hydroxybutan-2-yloxy)ethyl] N-[3-[2-(methyldisulfanyl)ethylamino]-3-oxopropyl]carbamate is sourced from PubChem (CID 118930170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).