tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate

C15H29NO4S — CID 86645530

IUPACtert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)NCCSC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4S/c1-13(2,3)19-11(17)15(7,8)21-10-9-16-12(18)20-14(4,5)6/h9-10H2,1-8H3,(H,16,18)
InChIKeyOHQPTRNULPRKJP-UHFFFAOYSA-N
MW319.47 g/mol
LogP3.36
Rot. Bonds5

About tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate

tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate (PubChem CID 86645530) has the molecular formula C15H29NO4S and a molecular weight of 319.47 g/mol. Its IUPAC name is tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate
PubChem CID86645530
Molecular FormulaC15H29NO4S
Molecular Weight319.47 g/mol
Exact Mass319.18
IUPAC Nametert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate
SMILESCC(C)(C)OC(=O)NCCSC(C)(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO4S/c1-13(2,3)19-11(17)15(7,8)21-10-9-16-12(18)20-14(4,5)6/h9-10H2,1-8H3,(H,16,18)
InChIKeyOHQPTRNULPRKJP-UHFFFAOYSA-N
XLogP3.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.36
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate?
The IUPAC name of tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate (CID 86645530) is tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate.
What is the SMILES notation for tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate?
The canonical SMILES for tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate is CC(C)(C)OC(=O)NCCSC(C)(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate?
The InChIKey is OHQPTRNULPRKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO4S/c1-13(2,3)19-11(17)15(7,8)21-10-9-16-12(18)20-14(4,5)6/h9-10H2,1-8H3,(H,16,18).
What are the key properties of tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate?
tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate has a molecular weight of 319.47 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]propanoate is sourced from PubChem (CID 86645530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).