tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate

C19H20N2O7S — CID 134927772

IUPACtert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(/C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1SO
InChIInChI=1S/C19H20N2O7S/c1-9(22)12(18(26)28-19(2,3)4)21-16(25)13(17(21)29-27)20-14(23)10-7-5-6-8-11(10)15(20)24/h5-8,13,17,22,27H,1-4H3/b12-9+/t13-,17-/m1/s1
InChIKeyBRMHUXZLFMLIHW-QZWYOBMBSA-N
MW420.44 g/mol
LogP2.16
Rot. Bonds4

About tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate

tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (PubChem CID 134927772) has the molecular formula C19H20N2O7S and a molecular weight of 420.44 g/mol. Its IUPAC name is tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
PubChem CID134927772
Molecular FormulaC19H20N2O7S
Molecular Weight420.44 g/mol
Exact Mass420.10
IUPAC Nametert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate
SMILESC/C(O)=C(/C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1SO
InChIInChI=1S/C19H20N2O7S/c1-9(22)12(18(26)28-19(2,3)4)21-16(25)13(17(21)29-27)20-14(23)10-7-5-6-8-11(10)15(20)24/h5-8,13,17,22,27H,1-4H3/b12-9+/t13-,17-/m1/s1
InChIKeyBRMHUXZLFMLIHW-QZWYOBMBSA-N
XLogP2.16
TPSA124.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The IUPAC name of tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate (CID 134927772) is tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate.
What is the SMILES notation for tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The canonical SMILES for tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is C/C(O)=C(/C(=O)OC(C)(C)C)N1C(=O)[C@@H](N2C(=O)c3ccccc3C2=O)[C@H]1SO.
What is the InChIKey of tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
The InChIKey is BRMHUXZLFMLIHW-QZWYOBMBSA-N. The full InChI is InChI=1S/C19H20N2O7S/c1-9(22)12(18(26)28-19(2,3)4)21-16(25)13(17(21)29-27)20-14(23)10-7-5-6-8-11(10)15(20)24/h5-8,13,17,22,27H,1-4H3/b12-9+/t13-,17-/m1/s1.
What are the key properties of tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate?
tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate has a molecular weight of 420.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-[(2R,3R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxysulfanyl-4-oxoazetidin-1-yl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 134927772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).