tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate

C24H28N2O7S — CID 88772238

IUPACtert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2NC(=O)[C@H]2NC(=O)C(C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C24H28N2O7S/c1-15-10-12-17(13-11-15)34(30,31)32-14-18-20(22(28)25-18)26-21(27)19(16-8-6-5-7-9-16)23(29)33-24(2,3)4/h5-13,18-20H,14H2,1-4H3,(H,25,28)(H,26,27)/t18-,19?,20+/m1/s1
InChIKeyGLFDVXUKXLQNIN-ITIDOPETSA-N
MW488.56 g/mol
LogP1.81
Rot. Bonds8

About tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate

tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate (PubChem CID 88772238) has the molecular formula C24H28N2O7S and a molecular weight of 488.56 g/mol. Its IUPAC name is tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate
PubChem CID88772238
Molecular FormulaC24H28N2O7S
Molecular Weight488.56 g/mol
Exact Mass488.16
IUPAC Nametert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate
SMILESCc1ccc(S(=O)(=O)OC[C@H]2NC(=O)[C@H]2NC(=O)C(C(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C24H28N2O7S/c1-15-10-12-17(13-11-15)34(30,31)32-14-18-20(22(28)25-18)26-21(27)19(16-8-6-5-7-9-16)23(29)33-24(2,3)4/h5-13,18-20H,14H2,1-4H3,(H,25,28)(H,26,27)/t18-,19?,20+/m1/s1
InChIKeyGLFDVXUKXLQNIN-ITIDOPETSA-N
XLogP1.81
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate?
The IUPAC name of tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate (CID 88772238) is tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate.
What is the SMILES notation for tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate?
The canonical SMILES for tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate is Cc1ccc(S(=O)(=O)OC[C@H]2NC(=O)[C@H]2NC(=O)C(C(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate?
The InChIKey is GLFDVXUKXLQNIN-ITIDOPETSA-N. The full InChI is InChI=1S/C24H28N2O7S/c1-15-10-12-17(13-11-15)34(30,31)32-14-18-20(22(28)25-18)26-21(27)19(16-8-6-5-7-9-16)23(29)33-24(2,3)4/h5-13,18-20H,14H2,1-4H3,(H,25,28)(H,26,27)/t18-,19?,20+/m1/s1.
What are the key properties of tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate?
tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate has a molecular weight of 488.56 g/mol, XLogP of 1.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(2S,3S)-2-[(4-methylphenyl)sulfonyloxymethyl]-4-oxoazetidin-3-yl]amino]-3-oxo-2-phenylpropanoate is sourced from PubChem (CID 88772238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).