methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate

C10H15N3O4S — CID 87926842

IUPACmethyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate
SMILESCCN(C#N)C(=O)C(CSC)NC(=O)C(=O)OC
InChIInChI=1S/C10H15N3O4S/c1-4-13(6-11)9(15)7(5-18-3)12-8(14)10(16)17-2/h7H,4-5H2,1-3H3,(H,12,14)
InChIKeyHXIQFUNZPRYVDV-UHFFFAOYSA-N
MW273.31 g/mol
LogP-0.66
Rot. Bonds5

About methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate

methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate (PubChem CID 87926842) has the molecular formula C10H15N3O4S and a molecular weight of 273.31 g/mol. Its IUPAC name is methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate
PubChem CID87926842
Molecular FormulaC10H15N3O4S
Molecular Weight273.31 g/mol
Exact Mass273.08
IUPAC Namemethyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate
SMILESCCN(C#N)C(=O)C(CSC)NC(=O)C(=O)OC
InChIInChI=1S/C10H15N3O4S/c1-4-13(6-11)9(15)7(5-18-3)12-8(14)10(16)17-2/h7H,4-5H2,1-3H3,(H,12,14)
InChIKeyHXIQFUNZPRYVDV-UHFFFAOYSA-N
XLogP-0.66
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate (CID 87926842) is methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate is CCN(C#N)C(=O)C(CSC)NC(=O)C(=O)OC.
What is the InChIKey of methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate?
The InChIKey is HXIQFUNZPRYVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S/c1-4-13(6-11)9(15)7(5-18-3)12-8(14)10(16)17-2/h7H,4-5H2,1-3H3,(H,12,14).
What are the key properties of methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate?
methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate has a molecular weight of 273.31 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[cyano(ethyl)amino]-3-methylsulfanyl-1-oxopropan-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 87926842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).