4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate

C17H33NO4S — CID 91710315

IUPAC4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)OCC(C)(C)C)C(=O)OCCCC(C)C
InChIInChI=1S/C17H33NO4S/c1-13(2)8-7-10-21-15(19)14(9-11-23-6)18-16(20)22-12-17(3,4)5/h13-14H,7-12H2,1-6H3,(H,18,20)
InChIKeyQJOCJIWBDASAHK-UHFFFAOYSA-N
MW347.52 g/mol
LogP3.86
Rot. Bonds10

About 4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate

4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate (PubChem CID 91710315) has the molecular formula C17H33NO4S and a molecular weight of 347.52 g/mol. Its IUPAC name is 4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate
PubChem CID91710315
Molecular FormulaC17H33NO4S
Molecular Weight347.52 g/mol
Exact Mass347.21
IUPAC Name4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate
SMILESCSCCC(NC(=O)OCC(C)(C)C)C(=O)OCCCC(C)C
InChIInChI=1S/C17H33NO4S/c1-13(2)8-7-10-21-15(19)14(9-11-23-6)18-16(20)22-12-17(3,4)5/h13-14H,7-12H2,1-6H3,(H,18,20)
InChIKeyQJOCJIWBDASAHK-UHFFFAOYSA-N
XLogP3.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.52
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate?
The IUPAC name of 4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate (CID 91710315) is 4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for 4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for 4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate is CSCCC(NC(=O)OCC(C)(C)C)C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate?
The InChIKey is QJOCJIWBDASAHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO4S/c1-13(2)8-7-10-21-15(19)14(9-11-23-6)18-16(20)22-12-17(3,4)5/h13-14H,7-12H2,1-6H3,(H,18,20).
What are the key properties of 4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate?
4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate has a molecular weight of 347.52 g/mol, XLogP of 3.86, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-(2,2-dimethylpropoxycarbonylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91710315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).