methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate

C10H15N3O6S — CID 62955740

IUPACmethyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C10H15N3O6S/c1-18-7(14)4-13(5-8(15)19-2)10(17)9(16)12-3-6(11)20/h3-5H2,1-2H3,(H2,11,20)(H,12,16)
InChIKeyDCNHOSXFSAFBSZ-UHFFFAOYSA-N
MW305.31 g/mol
LogP-2.44
Rot. Bonds6

About methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate

methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate (PubChem CID 62955740) has the molecular formula C10H15N3O6S and a molecular weight of 305.31 g/mol. Its IUPAC name is methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate
PubChem CID62955740
Molecular FormulaC10H15N3O6S
Molecular Weight305.31 g/mol
Exact Mass305.07
IUPAC Namemethyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate
SMILESCOC(=O)CN(CC(=O)OC)C(=O)C(=O)NCC(N)=S
InChIInChI=1S/C10H15N3O6S/c1-18-7(14)4-13(5-8(15)19-2)10(17)9(16)12-3-6(11)20/h3-5H2,1-2H3,(H2,11,20)(H,12,16)
InChIKeyDCNHOSXFSAFBSZ-UHFFFAOYSA-N
XLogP-2.44
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 5-2.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]amino]acetate
CID 43316324
N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-propyloxamide
CID 43316467
N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(2-ethylbutyl)oxamide
CID 61437859
N-(2-amino-2-sulfanylideneethyl)-N'-(2-methylpropyl)-N'-propan-2-yloxamide
CID 55000877
N-(2-amino-2-sulfanylideneethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-2-oxoacetamide
CID 103533588
N-(2-amino-2-sulfanylideneethyl)-N'-ethyl-N'-(pyridin-4-ylmethyl)oxamide
CID 61449625
N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-(4-methylcyclohexyl)oxamide
CID 61437710
N-(2-amino-2-sulfanylideneethyl)-N'-(2,2-dimethylpropyl)oxamide
CID 61167659
N'-(2-amino-2-sulfanylideneethyl)-N-[3-(dimethylamino)propyl]oxamide
CID 43316357
N-(2-amino-2-sulfanylideneethyl)-N'-[(1-methylcyclopentyl)methyl]oxamide
CID 55261793
methyl 2-[ethoxycarbonyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 62953811
N'-(2-amino-2-sulfanylideneethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]oxamide
CID 114139140

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The IUPAC name of methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate (CID 62955740) is methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate is COC(=O)CN(CC(=O)OC)C(=O)C(=O)NCC(N)=S.
What is the InChIKey of methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate?
The InChIKey is DCNHOSXFSAFBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6S/c1-18-7(14)4-13(5-8(15)19-2)10(17)9(16)12-3-6(11)20/h3-5H2,1-2H3,(H2,11,20)(H,12,16).
What are the key properties of methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate?
methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate has a molecular weight of 305.31 g/mol, XLogP of -2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(2-amino-2-sulfanylideneethyl)amino]-2-oxoacetyl]-(2-methoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 62955740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).