methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate

C23H29NO5S — CID 139619526

IUPACmethyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SC(c2ccc(OC)cc2)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29NO5S/c1-15(24-22(26)29-23(2,3)4)20(16-10-12-18(27-5)13-11-16)30-19-9-7-8-17(14-19)21(25)28-6/h7-15,20H,1-6H3,(H,24,26)
InChIKeyJHJXKACBPQSDJT-UHFFFAOYSA-N
MW431.55 g/mol
LogP5.23
Rot. Bonds7

About methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate

methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate (PubChem CID 139619526) has the molecular formula C23H29NO5S and a molecular weight of 431.55 g/mol. Its IUPAC name is methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate
PubChem CID139619526
Molecular FormulaC23H29NO5S
Molecular Weight431.55 g/mol
Exact Mass431.18
IUPAC Namemethyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate
SMILESCOC(=O)c1cccc(SC(c2ccc(OC)cc2)C(C)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H29NO5S/c1-15(24-22(26)29-23(2,3)4)20(16-10-12-18(27-5)13-11-16)30-19-9-7-8-17(14-19)21(25)28-6/h7-15,20H,1-6H3,(H,24,26)
InChIKeyJHJXKACBPQSDJT-UHFFFAOYSA-N
XLogP5.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate?
The IUPAC name of methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate (CID 139619526) is methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate.
What is the SMILES notation for methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate?
The canonical SMILES for methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate is COC(=O)c1cccc(SC(c2ccc(OC)cc2)C(C)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate?
The InChIKey is JHJXKACBPQSDJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5S/c1-15(24-22(26)29-23(2,3)4)20(16-10-12-18(27-5)13-11-16)30-19-9-7-8-17(14-19)21(25)28-6/h7-15,20H,1-6H3,(H,24,26).
What are the key properties of methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate?
methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate has a molecular weight of 431.55 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]sulfanylbenzoate is sourced from PubChem (CID 139619526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).