tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate

C29H30ClNO5S — CID 86643079

IUPACtert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate
SMILESCOc1ccc(CS[C@H]2C(=O)N(c3ccc(Cl)cc3)[C@@H]2c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H30ClNO5S/c1-29(2,3)36-25(32)17-35-24-15-7-20(8-16-24)26-27(37-18-19-5-13-23(34-4)14-6-19)28(33)31(26)22-11-9-21(30)10-12-22/h5-16,26-27H,17-18H2,1-4H3/t26-,27-/m1/s1
InChIKeyGASLZSYGSVSERG-KAYWLYCHSA-N
MW540.08 g/mol
LogP6.46
Rot. Bonds9

About tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate

tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate (PubChem CID 86643079) has the molecular formula C29H30ClNO5S and a molecular weight of 540.08 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate
PubChem CID86643079
Molecular FormulaC29H30ClNO5S
Molecular Weight540.08 g/mol
Exact Mass539.15
IUPAC Nametert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate
SMILESCOc1ccc(CS[C@H]2C(=O)N(c3ccc(Cl)cc3)[C@@H]2c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C29H30ClNO5S/c1-29(2,3)36-25(32)17-35-24-15-7-20(8-16-24)26-27(37-18-19-5-13-23(34-4)14-6-19)28(33)31(26)22-11-9-21(30)10-12-22/h5-16,26-27H,17-18H2,1-4H3/t26-,27-/m1/s1
InChIKeyGASLZSYGSVSERG-KAYWLYCHSA-N
XLogP6.46
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.08
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate (CID 86643079) is tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate is COc1ccc(CS[C@H]2C(=O)N(c3ccc(Cl)cc3)[C@@H]2c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate?
The InChIKey is GASLZSYGSVSERG-KAYWLYCHSA-N. The full InChI is InChI=1S/C29H30ClNO5S/c1-29(2,3)36-25(32)17-35-24-15-7-20(8-16-24)26-27(37-18-19-5-13-23(34-4)14-6-19)28(33)31(26)22-11-9-21(30)10-12-22/h5-16,26-27H,17-18H2,1-4H3/t26-,27-/m1/s1.
What are the key properties of tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate?
tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate has a molecular weight of 540.08 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2R,3R)-1-(4-chlorophenyl)-3-[(4-methoxyphenyl)methylsulfanyl]-4-oxoazetidin-2-yl]phenoxy]acetate is sourced from PubChem (CID 86643079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).