methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate

C13H25NO4S2 — CID 145202612

IUPACmethyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate
SMILESCOCC(C)(CCC(=O)N(C)C(C)C(=O)OC)SSC
InChIInChI=1S/C13H25NO4S2/c1-10(12(16)18-5)14(3)11(15)7-8-13(2,9-17-4)20-19-6/h10H,7-9H2,1-6H3
InChIKeyBVQCJAJJDGCHBW-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.20
Rot. Bonds9

About methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate

methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate (PubChem CID 145202612) has the molecular formula C13H25NO4S2 and a molecular weight of 323.48 g/mol. Its IUPAC name is methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate
PubChem CID145202612
Molecular FormulaC13H25NO4S2
Molecular Weight323.48 g/mol
Exact Mass323.12
IUPAC Namemethyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate
SMILESCOCC(C)(CCC(=O)N(C)C(C)C(=O)OC)SSC
InChIInChI=1S/C13H25NO4S2/c1-10(12(16)18-5)14(3)11(15)7-8-13(2,9-17-4)20-19-6/h10H,7-9H2,1-6H3
InChIKeyBVQCJAJJDGCHBW-UHFFFAOYSA-N
XLogP2.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate?
The IUPAC name of methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate (CID 145202612) is methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate.
What is the SMILES notation for methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate?
The canonical SMILES for methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate is COCC(C)(CCC(=O)N(C)C(C)C(=O)OC)SSC.
What is the InChIKey of methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate?
The InChIKey is BVQCJAJJDGCHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO4S2/c1-10(12(16)18-5)14(3)11(15)7-8-13(2,9-17-4)20-19-6/h10H,7-9H2,1-6H3.
What are the key properties of methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate?
methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate has a molecular weight of 323.48 g/mol, XLogP of 2.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-methoxy-4-methyl-4-(methyldisulfanyl)pentanoyl]-methylamino]propanoate is sourced from PubChem (CID 145202612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).