ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate

C14H27N3O4S2 — CID 54546689

IUPACethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate
SMILESCCOC(=O)CCN(CC(C)C)SN(C)C(=O)ON=C(C)SC
InChIInChI=1S/C14H27N3O4S2/c1-7-20-13(18)8-9-17(10-11(2)3)23-16(5)14(19)21-15-12(4)22-6/h11H,7-10H2,1-6H3
InChIKeyZGZWVGDZNHSDAA-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.23
Rot. Bonds9

About ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate

ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate (PubChem CID 54546689) has the molecular formula C14H27N3O4S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate
PubChem CID54546689
Molecular FormulaC14H27N3O4S2
Molecular Weight365.52 g/mol
Exact Mass365.14
IUPAC Nameethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate
SMILESCCOC(=O)CCN(CC(C)C)SN(C)C(=O)ON=C(C)SC
InChIInChI=1S/C14H27N3O4S2/c1-7-20-13(18)8-9-17(10-11(2)3)23-16(5)14(19)21-15-12(4)22-6/h11H,7-10H2,1-6H3
InChIKeyZGZWVGDZNHSDAA-UHFFFAOYSA-N
XLogP3.23
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[butyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 139663860
ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 54263353
methyl (1Z)-N-[[ethoxycarbonyl(methyl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 5486289
methyl (1Z)-N-[[diethoxyphosphoryl(propan-2-yl)amino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 6510020
methyl (1E)-N-[[[(E)-1-ethenylsulfanylethylideneamino]oxycarbonyl-methylamino]sulfanyl-methylcarbamoyl]oxyethanimidothioate
CID 143167326
ethyl 3-[(2-ethoxy-2-oxoethyl)-(2-methylpropyl)amino]propanoate
CID 10515446
methyl (1Z)-2-(dimethylamino)-N-[methyl-[methyl-[(Z)-1-methylsulfanylethylideneamino]oxycarbonylamino]sulfanylcarbamoyl]oxy-2-oxoethanimidothioate
CID 24837947
ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate
CID 59018172
[(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid
CID 163808947
ethyl 3-[acetyl(dimethylamino)amino]propanoate
CID 3024684
ethyl 3-[2-fluoropropyl(methyl)amino]propanoate
CID 44521775
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate?
The IUPAC name of ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate (CID 54546689) is ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate?
The canonical SMILES for ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate is CCOC(=O)CCN(CC(C)C)SN(C)C(=O)ON=C(C)SC.
What is the InChIKey of ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate?
The InChIKey is ZGZWVGDZNHSDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4S2/c1-7-20-13(18)8-9-17(10-11(2)3)23-16(5)14(19)21-15-12(4)22-6/h11H,7-10H2,1-6H3.
What are the key properties of ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate?
ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate has a molecular weight of 365.52 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate is sourced from PubChem (CID 54546689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).