benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

C29H24N2O6S — CID 15406088

IUPACbenzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]1SO
InChIInChI=1S/C29H24N2O6S/c1-17(2)22(29(35)37-24(18-11-5-3-6-12-18)19-13-7-4-8-14-19)31-27(34)23(28(31)38-36)30-25(32)20-15-9-10-16-21(20)26(30)33/h3-16,22-24,28,36H,1H2,2H3/t22-,23+,28+/m1/s1
InChIKeyIDUDWWMPJLGJFI-IWHLBADBSA-N
MW528.59 g/mol
LogP4.30
Rot. Bonds8

About benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate

benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (PubChem CID 15406088) has the molecular formula C29H24N2O6S and a molecular weight of 528.59 g/mol. Its IUPAC name is benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.

Molecular Properties

Compound Namebenzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
PubChem CID15406088
Molecular FormulaC29H24N2O6S
Molecular Weight528.59 g/mol
Exact Mass528.14
IUPAC Namebenzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
SMILESC=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]1SO
InChIInChI=1S/C29H24N2O6S/c1-17(2)22(29(35)37-24(18-11-5-3-6-12-18)19-13-7-4-8-14-19)31-27(34)23(28(31)38-36)30-25(32)20-15-9-10-16-21(20)26(30)33/h3-16,22-24,28,36H,1H2,2H3/t22-,23+,28+/m1/s1
InChIKeyIDUDWWMPJLGJFI-IWHLBADBSA-N
XLogP4.30
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 134927906
trimethylsilyl 2-[3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-trimethylsilyloxysulfanylazetidin-1-yl]-3-methylbut-3-enoate
CID 21314527
benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate
CID 10973948
benzhydryl (2R)-2-[(1R,5S)-3-benzyl-7-oxo-4-oxa-2,6-diazabicyclo[3.2.0]hept-2-en-6-yl]-3-methylbut-3-enoate
CID 12911988
benzhydryl 2-[2-chlorosulfinyl-3-[(2-cyanoacetyl)amino]-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 20569485
benzhydryl (2R,4S)-7-(1,3-dioxoisoindol-2-yl)-4-methoxy-8-oxo-3-oxa-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 70596656
benzhydryl (2R)-2-[(2R)-2-(1,3-benzothiazol-2-yldisulfanyl)-4-oxoazetidin-1-yl]-3-methylbut-3-enoate
CID 10816112
3-(1,3-dioxoisoindol-2-yl)-1-(3-methylbut-3-en-2-yl)-4-oxoazetidine-2-sulfinyl chloride
CID 88848007
benzhydryl (6S)-7-(1,3-dioxoisoindol-2-yl)-3-hydroxy-3-methyl-5,8-dioxo-5λ4-thia-1-azabicyclo[4.2.0]octane-2-carboxylate
CID 22789309
benzhydryl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-sulfanylpropanoate
CID 135056243
[3-amino-1-(3-methyl-1-oxo-1-phenylmethoxybut-3-en-2-yl)-4-oxoazetidin-2-yl]sulfanyl-chloromercury
CID 70520874
benzhydryl 2-[(2R,3R)-3-amino-2-methylsulfanyl-4-oxoazetidin-1-yl]-3-methylbut-2-enoate
CID 22807044

Frequently Asked Questions

What is the IUPAC name of benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The IUPAC name of benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate (CID 15406088) is benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate.
What is the SMILES notation for benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The canonical SMILES for benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is C=C(C)[C@H](C(=O)OC(c1ccccc1)c1ccccc1)N1C(=O)[C@H](N2C(=O)c3ccccc3C2=O)[C@@H]1SO.
What is the InChIKey of benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
The InChIKey is IDUDWWMPJLGJFI-IWHLBADBSA-N. The full InChI is InChI=1S/C29H24N2O6S/c1-17(2)22(29(35)37-24(18-11-5-3-6-12-18)19-13-7-4-8-14-19)31-27(34)23(28(31)38-36)30-25(32)20-15-9-10-16-21(20)26(30)33/h3-16,22-24,28,36H,1H2,2H3/t22-,23+,28+/m1/s1.
What are the key properties of benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate?
benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate has a molecular weight of 528.59 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl (2R)-2-[(2S,3S)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-methylbut-3-enoate is sourced from PubChem (CID 15406088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).