methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H25NO7S — CID 134953050

IUPACmethyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCS(=O)(=O)c1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO7S/c1-17(2,3)25-16(20)18-14(15(19)24-5)10-11-26(21,22)13-8-6-12(23-4)7-9-13/h6-9,14H,10-11H2,1-5H3,(H,18,20)
InChIKeyWBELLVIBXMGJRS-UHFFFAOYSA-N
MW387.45 g/mol
LogP1.93
Rot. Bonds7

About methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 134953050) has the molecular formula C17H25NO7S and a molecular weight of 387.45 g/mol. Its IUPAC name is methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID134953050
Molecular FormulaC17H25NO7S
Molecular Weight387.45 g/mol
Exact Mass387.14
IUPAC Namemethyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCOC(=O)C(CCS(=O)(=O)c1ccc(OC)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO7S/c1-17(2,3)25-16(20)18-14(15(19)24-5)10-11-26(21,22)13-8-6-12(23-4)7-9-13/h6-9,14H,10-11H2,1-5H3,(H,18,20)
InChIKeyWBELLVIBXMGJRS-UHFFFAOYSA-N
XLogP1.93
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 134953050) is methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is COC(=O)C(CCS(=O)(=O)c1ccc(OC)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is WBELLVIBXMGJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO7S/c1-17(2,3)25-16(20)18-14(15(19)24-5)10-11-26(21,22)13-8-6-12(23-4)7-9-13/h6-9,14H,10-11H2,1-5H3,(H,18,20).
What are the key properties of methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 387.45 g/mol, XLogP of 1.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-methoxyphenyl)sulfonyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 134953050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).