methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C23H34N2O7S2 — CID 10529824

IUPACmethyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)SC1CN(S(=O)(=O)c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C23H34N2O7S2/c1-15-8-10-16(11-9-15)34(29,30)25-13-12-17(26)18(14-25)33-23(5,6)19(20(27)31-7)24-21(28)32-22(2,3)4/h8-11,18-19H,12-14H2,1-7H3,(H,24,28)
InChIKeyLSFCRXVMMJGSRL-UHFFFAOYSA-N
MW514.67 g/mol
LogP2.91
Rot. Bonds7

About methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 10529824) has the molecular formula C23H34N2O7S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID10529824
Molecular FormulaC23H34N2O7S2
Molecular Weight514.67 g/mol
Exact Mass514.18
IUPAC Namemethyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)SC1CN(S(=O)(=O)c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C23H34N2O7S2/c1-15-8-10-16(11-9-15)34(29,30)25-13-12-17(26)18(14-25)33-23(5,6)19(20(27)31-7)24-21(28)32-22(2,3)4/h8-11,18-19H,12-14H2,1-7H3,(H,24,28)
InChIKeyLSFCRXVMMJGSRL-UHFFFAOYSA-N
XLogP2.91
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.67
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 10529824) is methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(NC(=O)OC(C)(C)C)C(C)(C)SC1CN(S(=O)(=O)c2ccc(C)cc2)CCC1=O.
What is the InChIKey of methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is LSFCRXVMMJGSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O7S2/c1-15-8-10-16(11-9-15)34(29,30)25-13-12-17(26)18(14-25)33-23(5,6)19(20(27)31-7)24-21(28)32-22(2,3)4/h8-11,18-19H,12-14H2,1-7H3,(H,24,28).
What are the key properties of methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 514.67 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-[1-(4-methylphenyl)sulfonyl-4-oxopiperidin-3-yl]sulfanyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 10529824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).