ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate

C15H29N3O5S2 — CID 88701954

IUPACethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate
SMILESCCCCOC(C)N(CCC(=O)OCC)SN(C)C(=O)ONC(C)=S
InChIInChI=1S/C15H29N3O5S2/c1-6-8-11-22-13(4)18(10-9-14(19)21-7-2)25-17(5)15(20)23-16-12(3)24/h13H,6-11H2,1-5H3,(H,16,24)
InChIKeyXXMWWJZTFWANEV-UHFFFAOYSA-N
MW395.55 g/mol
LogP2.89
Rot. Bonds11

About ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate

ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate (PubChem CID 88701954) has the molecular formula C15H29N3O5S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate
PubChem CID88701954
Molecular FormulaC15H29N3O5S2
Molecular Weight395.55 g/mol
Exact Mass395.15
IUPAC Nameethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate
SMILESCCCCOC(C)N(CCC(=O)OCC)SN(C)C(=O)ONC(C)=S
InChIInChI=1S/C15H29N3O5S2/c1-6-8-11-22-13(4)18(10-9-14(19)21-7-2)25-17(5)15(20)23-16-12(3)24/h13H,6-11H2,1-5H3,(H,16,24)
InChIKeyXXMWWJZTFWANEV-UHFFFAOYSA-N
XLogP2.89
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate with MolForge

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Related Compounds

ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate
CID 88701678
[(3-ethoxy-3-oxopropyl)-propan-2-ylamino]sulfanyl-methylcarbamic acid
CID 163808947
ethyl 3-[methylsulfanyl(propan-2-yl)amino]propanoate
CID 59018172
ethyl 3-[butyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 139663860
butyl 3-[bis(3-butoxy-3-oxopropyl)amino]propanoate
CID 59204058
ethyl 3-[dodecyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 11406516
diethyl 2-butoxyhexanedioate
CID 141161524
ethyl 4-propan-2-yloxybutanoate
CID 59323565
ethyl 4-[methyl(propyl)amino]butanoate
CID 164991829
ethyl 3,3-dibutoxypropanoate
CID 14297450
ethyl 3-[ethoxycarbonyl-(3-ethoxy-3-oxopropyl)amino]butanoate
CID 15696583
ethyl 3-[[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanyl-(2-methylpropyl)amino]propanoate
CID 54546689

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate?
The IUPAC name of ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate (CID 88701954) is ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate.
What is the SMILES notation for ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate?
The canonical SMILES for ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate is CCCCOC(C)N(CCC(=O)OCC)SN(C)C(=O)ONC(C)=S.
What is the InChIKey of ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate?
The InChIKey is XXMWWJZTFWANEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O5S2/c1-6-8-11-22-13(4)18(10-9-14(19)21-7-2)25-17(5)15(20)23-16-12(3)24/h13H,6-11H2,1-5H3,(H,16,24).
What are the key properties of ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate?
ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate has a molecular weight of 395.55 g/mol, XLogP of 2.89, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate is sourced from PubChem (CID 88701954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).