S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate

C11H20N2O4S — CID 21268898

IUPACS-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
SMILESCC(=O)NCCSC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O4S/c1-8(14)12-5-6-18-9(15)7-13-10(16)17-11(2,3)4/h5-7H2,1-4H3,(H,12,14)(H,13,16)
InChIKeyKRHJDFAAJRJWNA-UHFFFAOYSA-N
MW276.36 g/mol
LogP0.91
Rot. Bonds5

About S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate

S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate (PubChem CID 21268898) has the molecular formula C11H20N2O4S and a molecular weight of 276.36 g/mol. Its IUPAC name is S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate.

Molecular Properties

Compound NameS-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
PubChem CID21268898
Molecular FormulaC11H20N2O4S
Molecular Weight276.36 g/mol
Exact Mass276.11
IUPAC NameS-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate
SMILESCC(=O)NCCSC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C11H20N2O4S/c1-8(14)12-5-6-18-9(15)7-13-10(16)17-11(2,3)4/h5-7H2,1-4H3,(H,12,14)(H,13,16)
InChIKeyKRHJDFAAJRJWNA-UHFFFAOYSA-N
XLogP0.91
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.36
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
The IUPAC name of S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate (CID 21268898) is S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate.
What is the SMILES notation for S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
The canonical SMILES for S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate is CC(=O)NCCSC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
The InChIKey is KRHJDFAAJRJWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4S/c1-8(14)12-5-6-18-9(15)7-13-10(16)17-11(2,3)4/h5-7H2,1-4H3,(H,12,14)(H,13,16).
What are the key properties of S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate?
S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate has a molecular weight of 276.36 g/mol, XLogP of 0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-acetamidoethyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanethioate is sourced from PubChem (CID 21268898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).