(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C27H32N2O8S2 — CID 19887819

IUPAC(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)OC(C)(C)C)C1SS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H32N2O8S2/c1-17(2)22(25(31)36-16-18-12-14-19(35-6)15-13-18)29-23(30)21(28-26(32)37-27(3,4)5)24(29)38-39(33,34)20-10-8-7-9-11-20/h7-15,21-22,24H,1,16H2,2-6H3,(H,28,32)
InChIKeyPGLDBKHCEYVJPB-UHFFFAOYSA-N
MW576.69 g/mol
LogP3.87
Rot. Bonds10

About (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 19887819) has the molecular formula C27H32N2O8S2 and a molecular weight of 576.69 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID19887819
Molecular FormulaC27H32N2O8S2
Molecular Weight576.69 g/mol
Exact Mass576.16
IUPAC Name(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)OC(C)(C)C)C1SS(=O)(=O)c1ccccc1
InChIInChI=1S/C27H32N2O8S2/c1-17(2)22(25(31)36-16-18-12-14-19(35-6)15-13-18)29-23(30)21(28-26(32)37-27(3,4)5)24(29)38-39(33,34)20-10-8-7-9-11-20/h7-15,21-22,24H,1,16H2,2-6H3,(H,28,32)
InChIKeyPGLDBKHCEYVJPB-UHFFFAOYSA-N
XLogP3.87
TPSA128.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 19887819) is (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)C(C(=O)OCc1ccc(OC)cc1)N1C(=O)C(NC(=O)OC(C)(C)C)C1SS(=O)(=O)c1ccccc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is PGLDBKHCEYVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O8S2/c1-17(2)22(25(31)36-16-18-12-14-19(35-6)15-13-18)29-23(30)21(28-26(32)37-27(3,4)5)24(29)38-39(33,34)20-10-8-7-9-11-20/h7-15,21-22,24H,1,16H2,2-6H3,(H,28,32).
What are the key properties of (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
(4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 576.69 g/mol, XLogP of 3.87, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2-[2-(benzenesulfonylsulfanyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 19887819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).