methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate

C16H23NO5S — CID 58932419

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate
SMILESCOC(=O)C(CCCC(=O)c1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-11(14(19)21-4)7-5-8-12(18)13-9-6-10-23-13/h6,9-11H,5,7-8H2,1-4H3,(H,17,20)
InChIKeyZZDBUFWYDZDVJJ-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.17
Rot. Bonds7

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate (PubChem CID 58932419) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate
PubChem CID58932419
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate
SMILESCOC(=O)C(CCCC(=O)c1cccs1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-11(14(19)21-4)7-5-8-12(18)13-9-6-10-23-13/h6,9-11H,5,7-8H2,1-4H3,(H,17,20)
InChIKeyZZDBUFWYDZDVJJ-UHFFFAOYSA-N
XLogP3.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate (CID 58932419) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate is COC(=O)C(CCCC(=O)c1cccs1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate?
The InChIKey is ZZDBUFWYDZDVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-16(2,3)22-15(20)17-11(14(19)21-4)7-5-8-12(18)13-9-6-10-23-13/h6,9-11H,5,7-8H2,1-4H3,(H,17,20).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate has a molecular weight of 341.43 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-6-thiophen-2-ylhexanoate is sourced from PubChem (CID 58932419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).