2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate

C12H24N6O10S2 — CID 102048160

IUPAC2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate
SMILESNOCCOC(=O)NNC(=O)OCCSSCCOC(=O)NNC(=O)OCCON
InChIInChI=1S/C12H24N6O10S2/c13-27-3-1-23-9(19)15-17-11(21)25-5-7-29-30-8-6-26-12(22)18-16-10(20)24-2-4-28-14/h1-8,13-14H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22)
InChIKeyVKRZFVOWBYTZTP-UHFFFAOYSA-N
MW476.49 g/mol
LogP-1.12
Rot. Bonds13

About 2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate

2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate (PubChem CID 102048160) has the molecular formula C12H24N6O10S2 and a molecular weight of 476.49 g/mol. Its IUPAC name is 2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate.

Molecular Properties

Compound Name2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate
PubChem CID102048160
Molecular FormulaC12H24N6O10S2
Molecular Weight476.49 g/mol
Exact Mass476.10
IUPAC Name2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate
SMILESNOCCOC(=O)NNC(=O)OCCSSCCOC(=O)NNC(=O)OCCON
InChIInChI=1S/C12H24N6O10S2/c13-27-3-1-23-9(19)15-17-11(21)25-5-7-29-30-8-6-26-12(22)18-16-10(20)24-2-4-28-14/h1-8,13-14H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22)
InChIKeyVKRZFVOWBYTZTP-UHFFFAOYSA-N
XLogP-1.12
TPSA223.82 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500476.49
LogP ≤ 5-1.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(methyldisulfanyl)ethyl N-(2-methylpropanoylamino)carbamate
CID 145262173
tert-butyl N-[2-(2-aminooxyethyldisulfanyl)ethyl]carbamate
CID 59824687
2-(3-oxopropyldisulfanyl)ethyl N-methylcarbamate
CID 122630071
4-[2-[2-(disulfanyl)ethoxycarbonyl]hydrazinyl]-4-oxobutanoic acid
CID 59197785
2-[2-(2-bromoacetyl)oxyethyldisulfanyl]ethyl 2-bromoacetate
CID 139213482
pentyl N-(pentoxycarbonylamino)carbamate
CID 71445161
2-[2-(tert-butylamino)ethyldisulfanyl]ethyl 2,2-dimethylpropanoate
CID 59502334
2-(2-carbamoyloxyethyldisulfanyl)ethyl acetate
CID 153365788
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
2-(disulfanyl)ethyl N-methylcarbamate
CID 144923803
2-[2-(2-methoxyethyldisulfanyl)ethoxycarbonylamino]ethyl prop-2-enoate
CID 139453995
[2-(4-hydroxyphenyl)ethoxycarbonylamino]carbamic acid
CID 66863409

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate?
The IUPAC name of 2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate (CID 102048160) is 2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate.
What is the SMILES notation for 2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate?
The canonical SMILES for 2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate is NOCCOC(=O)NNC(=O)OCCSSCCOC(=O)NNC(=O)OCCON.
What is the InChIKey of 2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate?
The InChIKey is VKRZFVOWBYTZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N6O10S2/c13-27-3-1-23-9(19)15-17-11(21)25-5-7-29-30-8-6-26-12(22)18-16-10(20)24-2-4-28-14/h1-8,13-14H2,(H,15,19)(H,16,20)(H,17,21)(H,18,22).
What are the key properties of 2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate?
2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate has a molecular weight of 476.49 g/mol, XLogP of -1.12, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-aminooxyethoxycarbonylamino)carbamoyloxy]ethyldisulfanyl]ethyl N-(2-aminooxyethoxycarbonylamino)carbamate is sourced from PubChem (CID 102048160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).