2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane

C28H59N3O8S4 — CID 161175601

IUPAC2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)CCCSSCCN.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCSSCCN
InChIInChI=1S/C10H21NO2S2.C10H18O5.C4H12N2S2.C4H8O/c1-10(2,3)13-9(12)5-4-7-14-15-8-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;5-1-3-7-8-4-2-6;1-2-4-5-3-1/h4-8,11H2,1-3H3;1-6H3;1-6H2;1-4H2
InChIKeyURTNRJGRRRKDEC-UHFFFAOYSA-N
MW694.06 g/mol
LogP6.40
Rot. Bonds12

About 2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane

2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane (PubChem CID 161175601) has the molecular formula C28H59N3O8S4 and a molecular weight of 694.06 g/mol. Its IUPAC name is 2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane.

Molecular Properties

Compound Name2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane
PubChem CID161175601
Molecular FormulaC28H59N3O8S4
Molecular Weight694.06 g/mol
Exact Mass693.32
IUPAC Name2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane
SMILESC1CCOC1.CC(C)(C)OC(=O)CCCSSCCN.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCSSCCN
InChIInChI=1S/C10H21NO2S2.C10H18O5.C4H12N2S2.C4H8O/c1-10(2,3)13-9(12)5-4-7-14-15-8-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;5-1-3-7-8-4-2-6;1-2-4-5-3-1/h4-8,11H2,1-3H3;1-6H3;1-6H2;1-4H2
InChIKeyURTNRJGRRRKDEC-UHFFFAOYSA-N
XLogP6.40
TPSA175.42 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.06
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]disulfanyl]propanoic acid
CID 58265093
ditert-butyl pentanedioate
CID 3016405
tert-butyl carboxy carbonate;1,4-dioxane
CID 158983783
tert-butyl acetate;oxolane
CID 174954006
tert-butyl N-(4-bromobutyl)-N-methylcarbamate;tert-butyl N-(4-hydroxybutyl)-N-methylcarbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4-(methylamino)butan-1-ol;oxolane
CID 167695558
tert-butyl pentanoate;hydrazine
CID 174371267
tert-butyl 7-amino-7-oxoheptanoate
CID 88902812
7-O-amino 1-O-tert-butyl heptanedioate
CID 87227654
tert-butyl 8-fluorooctanoate
CID 155896225
tert-butyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]propanoate;tert-butyl 3-[2-(2-propoxyethoxy)ethoxy]propanoate;oxolane
CID 167602576
tert-butyl 4-(morpholine-4-carbonylamino)butanoate
CID 159703563
tert-butyl 5-ethylsulfanylpentanoate
CID 121217505

Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane?
The IUPAC name of 2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane (CID 161175601) is 2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane.
What is the SMILES notation for 2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane?
The canonical SMILES for 2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane is C1CCOC1.CC(C)(C)OC(=O)CCCSSCCN.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCCSSCCN.
What is the InChIKey of 2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane?
The InChIKey is URTNRJGRRRKDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S2.C10H18O5.C4H12N2S2.C4H8O/c1-10(2,3)13-9(12)5-4-7-14-15-8-6-11;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;5-1-3-7-8-4-2-6;1-2-4-5-3-1/h4-8,11H2,1-3H3;1-6H3;1-6H2;1-4H2.
What are the key properties of 2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane?
2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane has a molecular weight of 694.06 g/mol, XLogP of 6.40, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethyldisulfanyl)ethanamine;tert-butyl 4-(2-aminoethyldisulfanyl)butanoate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;oxolane is sourced from PubChem (CID 161175601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).