2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate

C13H23NO6S2 — CID 91117825

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate
SMILESCC(C)(C)OC(=O)N(CCOC(=O)CS)CCOC(=O)CS
InChIInChI=1S/C13H23NO6S2/c1-13(2,3)20-12(17)14(4-6-18-10(15)8-21)5-7-19-11(16)9-22/h21-22H,4-9H2,1-3H3
InChIKeyRLBDJSSEKLREAI-UHFFFAOYSA-N
MW353.46 g/mol
LogP1.17
Rot. Bonds8

About 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate

2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate (PubChem CID 91117825) has the molecular formula C13H23NO6S2 and a molecular weight of 353.46 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate
PubChem CID91117825
Molecular FormulaC13H23NO6S2
Molecular Weight353.46 g/mol
Exact Mass353.10
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate
SMILESCC(C)(C)OC(=O)N(CCOC(=O)CS)CCOC(=O)CS
InChIInChI=1S/C13H23NO6S2/c1-13(2,3)20-12(17)14(4-6-18-10(15)8-21)5-7-19-11(16)9-22/h21-22H,4-9H2,1-3H3
InChIKeyRLBDJSSEKLREAI-UHFFFAOYSA-N
XLogP1.17
TPSA82.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-butanoyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl butanoate
CID 123332109
2-[2-aminoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl 2,2-dimethylbutanoate
CID 153430111
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
tert-butyl N,N-bis(2-fluoroethyl)carbamate
CID 142420542
S-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-sulfanylethyl)amino]ethyl] ethanethioate
CID 10516826
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718
tert-butyl N-(aminomethyl)-N-ethylcarbamate
CID 130382766
tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
CID 162255791
tert-butyl N-(4-aminobutyl)-N-(6-aminohexyl)carbamate
CID 57299810
tert-butyl N-(2-amino-2-oxoethyl)-N-(2-methoxyethyl)carbamate
CID 130748777
tert-butyl N,N-dipentylcarbamate
CID 65142743
[3-methyl-3-(2-sulfanylacetyl)oxybutyl] 2-sulfanylacetate
CID 58944116

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate (CID 91117825) is 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate is CC(C)(C)OC(=O)N(CCOC(=O)CS)CCOC(=O)CS.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate?
The InChIKey is RLBDJSSEKLREAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO6S2/c1-13(2,3)20-12(17)14(4-6-18-10(15)8-21)5-7-19-11(16)9-22/h21-22H,4-9H2,1-3H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate?
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate has a molecular weight of 353.46 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate is sourced from PubChem (CID 91117825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).