[1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate

C5H9N3O4S — CID 88920504

IUPAC[1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate
SMILESCS(=O)(=O)OC(N)C(=O)NCC#N
InChIInChI=1S/C5H9N3O4S/c1-13(10,11)12-4(7)5(9)8-3-2-6/h4H,3,7H2,1H3,(H,8,9)
InChIKeyWQRFXSNZIRJYFH-UHFFFAOYSA-N
MW207.21 g/mol
LogP-2.11
Rot. Bonds4

About [1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate

[1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate (PubChem CID 88920504) has the molecular formula C5H9N3O4S and a molecular weight of 207.21 g/mol. Its IUPAC name is [1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate.

Molecular Properties

Compound Name[1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate
PubChem CID88920504
Molecular FormulaC5H9N3O4S
Molecular Weight207.21 g/mol
Exact Mass207.03
IUPAC Name[1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate
SMILESCS(=O)(=O)OC(N)C(=O)NCC#N
InChIInChI=1S/C5H9N3O4S/c1-13(10,11)12-4(7)5(9)8-3-2-6/h4H,3,7H2,1H3,(H,8,9)
InChIKeyWQRFXSNZIRJYFH-UHFFFAOYSA-N
XLogP-2.11
TPSA122.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.21
LogP ≤ 5-2.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate?
The IUPAC name of [1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate (CID 88920504) is [1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate.
What is the SMILES notation for [1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate?
The canonical SMILES for [1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate is CS(=O)(=O)OC(N)C(=O)NCC#N.
What is the InChIKey of [1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate?
The InChIKey is WQRFXSNZIRJYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N3O4S/c1-13(10,11)12-4(7)5(9)8-3-2-6/h4H,3,7H2,1H3,(H,8,9).
What are the key properties of [1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate?
[1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate has a molecular weight of 207.21 g/mol, XLogP of -2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(cyanomethylamino)-2-oxoethyl] methanesulfonate is sourced from PubChem (CID 88920504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).