methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate

C9H13N3O6S — CID 87927117

IUPACmethyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC(CS(C)(=O)=O)C(=O)NCC#N
InChIInChI=1S/C9H13N3O6S/c1-18-9(15)8(14)12-6(5-19(2,16)17)7(13)11-4-3-10/h6H,4-5H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyZSVQHHOOCHHUJE-UHFFFAOYSA-N
MW291.29 g/mol
LogP-2.67
Rot. Bonds5

About methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate

methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate (PubChem CID 87927117) has the molecular formula C9H13N3O6S and a molecular weight of 291.29 g/mol. Its IUPAC name is methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate
PubChem CID87927117
Molecular FormulaC9H13N3O6S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Namemethyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NC(CS(C)(=O)=O)C(=O)NCC#N
InChIInChI=1S/C9H13N3O6S/c1-18-9(15)8(14)12-6(5-19(2,16)17)7(13)11-4-3-10/h6H,4-5H2,1-2H3,(H,11,13)(H,12,14)
InChIKeyZSVQHHOOCHHUJE-UHFFFAOYSA-N
XLogP-2.67
TPSA142.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 5-2.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate (CID 87927117) is methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate is COC(=O)C(=O)NC(CS(C)(=O)=O)C(=O)NCC#N.
What is the InChIKey of methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate?
The InChIKey is ZSVQHHOOCHHUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O6S/c1-18-9(15)8(14)12-6(5-19(2,16)17)7(13)11-4-3-10/h6H,4-5H2,1-2H3,(H,11,13)(H,12,14).
What are the key properties of methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate?
methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate has a molecular weight of 291.29 g/mol, XLogP of -2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(cyanomethylamino)-3-methylsulfonyl-1-oxopropan-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 87927117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).