methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate

C19H27NO7S — CID 162417629

IUPACmethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccsc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO7S/c1-18(2,3)26-16(23)20(17(24)27-19(4,5)6)13(15(22)25-7)10-14(21)12-8-9-28-11-12/h8-9,11,13H,10H2,1-7H3
InChIKeyPKXXBQXNTQCFOA-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.03
Rot. Bonds5

About methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate

methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate (PubChem CID 162417629) has the molecular formula C19H27NO7S and a molecular weight of 413.49 g/mol. Its IUPAC name is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate.

Molecular Properties

Compound Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate
PubChem CID162417629
Molecular FormulaC19H27NO7S
Molecular Weight413.49 g/mol
Exact Mass413.15
IUPAC Namemethyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate
SMILESCOC(=O)C(CC(=O)c1ccsc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H27NO7S/c1-18(2,3)26-16(23)20(17(24)27-19(4,5)6)13(15(22)25-7)10-14(21)12-8-9-28-11-12/h8-9,11,13H,10H2,1-7H3
InChIKeyPKXXBQXNTQCFOA-UHFFFAOYSA-N
XLogP4.03
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate?
The IUPAC name of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate (CID 162417629) is methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate.
What is the SMILES notation for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate?
The canonical SMILES for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate is COC(=O)C(CC(=O)c1ccsc1)N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate?
The InChIKey is PKXXBQXNTQCFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO7S/c1-18(2,3)26-16(23)20(17(24)27-19(4,5)6)13(15(22)25-7)10-14(21)12-8-9-28-11-12/h8-9,11,13H,10H2,1-7H3.
What are the key properties of methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate?
methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate has a molecular weight of 413.49 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-thiophen-3-ylbutanoate is sourced from PubChem (CID 162417629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).