carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate

C7H15N3O4S2 — CID 20700602

IUPACcarbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate
SMILESNCCSSCCNC(=O)OCOC(N)=O
InChIInChI=1S/C7H15N3O4S2/c8-1-3-15-16-4-2-10-7(12)14-5-13-6(9)11/h1-5,8H2,(H2,9,11)(H,10,12)
InChIKeyTUMVPRYINFILKF-UHFFFAOYSA-N
MW269.35 g/mol
LogP0.11
Rot. Bonds8

About carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate

carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate (PubChem CID 20700602) has the molecular formula C7H15N3O4S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate.

Molecular Properties

Compound Namecarbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate
PubChem CID20700602
Molecular FormulaC7H15N3O4S2
Molecular Weight269.35 g/mol
Exact Mass269.05
IUPAC Namecarbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate
SMILESNCCSSCCNC(=O)OCOC(N)=O
InChIInChI=1S/C7H15N3O4S2/c8-1-3-15-16-4-2-10-7(12)14-5-13-6(9)11/h1-5,8H2,(H2,9,11)(H,10,12)
InChIKeyTUMVPRYINFILKF-UHFFFAOYSA-N
XLogP0.11
TPSA116.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 50.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate?
The IUPAC name of carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate (CID 20700602) is carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate.
What is the SMILES notation for carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate?
The canonical SMILES for carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate is NCCSSCCNC(=O)OCOC(N)=O.
What is the InChIKey of carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate?
The InChIKey is TUMVPRYINFILKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O4S2/c8-1-3-15-16-4-2-10-7(12)14-5-13-6(9)11/h1-5,8H2,(H2,9,11)(H,10,12).
What are the key properties of carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate?
carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate has a molecular weight of 269.35 g/mol, XLogP of 0.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyloxymethyl N-[2-(2-aminoethyldisulfanyl)ethyl]carbamate is sourced from PubChem (CID 20700602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).