2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

C10H19NO4S — CID 118522707

IUPAC2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCSCCOC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(13)11-7-8(12)14-5-6-16-4/h5-7H2,1-4H3,(H,11,13)
InChIKeyJXCAAYPEBYQCHM-UHFFFAOYSA-N
MW249.33 g/mol
LogP1.42
Rot. Bonds5

About 2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate

2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (PubChem CID 118522707) has the molecular formula C10H19NO4S and a molecular weight of 249.33 g/mol. Its IUPAC name is 2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.

Molecular Properties

Compound Name2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
PubChem CID118522707
Molecular FormulaC10H19NO4S
Molecular Weight249.33 g/mol
Exact Mass249.10
IUPAC Name2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
SMILESCSCCOC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C10H19NO4S/c1-10(2,3)15-9(13)11-7-8(12)14-5-6-16-4/h5-7H2,1-4H3,(H,11,13)
InChIKeyJXCAAYPEBYQCHM-UHFFFAOYSA-N
XLogP1.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 51.42
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 2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The IUPAC name of 2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate (CID 118522707) is 2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate.
What is the SMILES notation for 2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The canonical SMILES for 2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is CSCCOC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of 2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
The InChIKey is JXCAAYPEBYQCHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO4S/c1-10(2,3)15-9(13)11-7-8(12)14-5-6-16-4/h5-7H2,1-4H3,(H,11,13).
What are the key properties of 2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate?
2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate has a molecular weight of 249.33 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate is sourced from PubChem (CID 118522707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).