methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate

C13H21NO7S2 — CID 10361610

IUPACmethyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate
SMILESCCOC(=S)SC(COC(C)=O)CC(NC(=O)OC)C(=O)OC
InChIInChI=1S/C13H21NO7S2/c1-5-20-13(22)23-9(7-21-8(2)15)6-10(11(16)18-3)14-12(17)19-4/h9-10H,5-7H2,1-4H3,(H,14,17)
InChIKeyOGHNPXZZJZAREL-UHFFFAOYSA-N
MW367.45 g/mol
LogP1.26
Rot. Bonds8

About methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate

methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate (PubChem CID 10361610) has the molecular formula C13H21NO7S2 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate
PubChem CID10361610
Molecular FormulaC13H21NO7S2
Molecular Weight367.45 g/mol
Exact Mass367.08
IUPAC Namemethyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate
SMILESCCOC(=S)SC(COC(C)=O)CC(NC(=O)OC)C(=O)OC
InChIInChI=1S/C13H21NO7S2/c1-5-20-13(22)23-9(7-21-8(2)15)6-10(11(16)18-3)14-12(17)19-4/h9-10H,5-7H2,1-4H3,(H,14,17)
InChIKeyOGHNPXZZJZAREL-UHFFFAOYSA-N
XLogP1.26
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate?
The IUPAC name of methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate (CID 10361610) is methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate?
The canonical SMILES for methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate is CCOC(=S)SC(COC(C)=O)CC(NC(=O)OC)C(=O)OC.
What is the InChIKey of methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate?
The InChIKey is OGHNPXZZJZAREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO7S2/c1-5-20-13(22)23-9(7-21-8(2)15)6-10(11(16)18-3)14-12(17)19-4/h9-10H,5-7H2,1-4H3,(H,14,17).
What are the key properties of methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate?
methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate has a molecular weight of 367.45 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyloxy-4-ethoxycarbothioylsulfanyl-2-(methoxycarbonylamino)pentanoate is sourced from PubChem (CID 10361610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).