methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate

C16H23NO6S — CID 89455376

IUPACmethyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NS(=O)(=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO6S/c1-16(2,3)23-15(19)11-24(20,21)17-13-8-5-12(6-9-13)7-10-14(18)22-4/h5-6,8-9,17H,7,10-11H2,1-4H3
InChIKeyMUDQUDDJMFTEPO-UHFFFAOYSA-N
MW357.43 g/mol
LogP1.88
Rot. Bonds7

About methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate

methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate (PubChem CID 89455376) has the molecular formula C16H23NO6S and a molecular weight of 357.43 g/mol. Its IUPAC name is methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate
PubChem CID89455376
Molecular FormulaC16H23NO6S
Molecular Weight357.43 g/mol
Exact Mass357.12
IUPAC Namemethyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate
SMILESCOC(=O)CCc1ccc(NS(=O)(=O)CC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C16H23NO6S/c1-16(2,3)23-15(19)11-24(20,21)17-13-8-5-12(6-9-13)7-10-14(18)22-4/h5-6,8-9,17H,7,10-11H2,1-4H3
InChIKeyMUDQUDDJMFTEPO-UHFFFAOYSA-N
XLogP1.88
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate (CID 89455376) is methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate is COC(=O)CCc1ccc(NS(=O)(=O)CC(=O)OC(C)(C)C)cc1.
What is the InChIKey of methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate?
The InChIKey is MUDQUDDJMFTEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6S/c1-16(2,3)23-15(19)11-24(20,21)17-13-8-5-12(6-9-13)7-10-14(18)22-4/h5-6,8-9,17H,7,10-11H2,1-4H3.
What are the key properties of methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate?
methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate has a molecular weight of 357.43 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylamino]phenyl]propanoate is sourced from PubChem (CID 89455376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).