diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate

C27H45NO9SSi — CID 173309828

About diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate

diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate (PubChem CID 173309828) has the molecular formula C27H45NO9SSi and a molecular weight of 587.81 g/mol. Its IUPAC name is diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate.

Molecular Properties

• Compound Name: diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate
• PubChem CID: 173309828
• Molecular Formula: C27H45NO9SSi
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.26
• IUPAC Name: diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate
• SMILES: C=CCOC(=O)C(O)N1C(=O)[C@H]([C@@](C)(O[SiH](C)C)C(C)(C)C)[C@@H]1CCC(=S)CC(C(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C27H45NO9SSi/c1-10-15-36-25(33)22(30)28-19(20(21(28)29)27(7,26(4,5)6)37-39(8)9)14-13-17(38)16-18(23(31)34-11-2)24(32)35-12-3/h10,18-20,22,30,39H,1,11-16H2,2-9H3/t19-,20+,22?,27+/m0/s1
• InChIKey: GOMIMJZTVDRUIO-VZHJZWKISA-N
• XLogP: 2.95
• TPSA: 128.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate?

The IUPAC name of diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate (CID 173309828) is diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate.

What is the SMILES notation for diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate?

The canonical SMILES for diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate is C=CCOC(=O)C(O)N1C(=O)[C@H]([C@@](C)(O[SiH](C)C)C(C)(C)C)[C@@H]1CCC(=S)CC(C(=O)OCC)C(=O)OCC.

What is the InChIKey of diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate?

The InChIKey is GOMIMJZTVDRUIO-VZHJZWKISA-N. The full InChI is InChI=1S/C27H45NO9SSi/c1-10-15-36-25(33)22(30)28-19(20(21(28)29)27(7,26(4,5)6)37-39(8)9)14-13-17(38)16-18(23(31)34-11-2)24(32)35-12-3/h10,18-20,22,30,39H,1,11-16H2,2-9H3/t19-,20+,22?,27+/m0/s1.

What are the key properties of diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate?

diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate has a molecular weight of 587.81 g/mol, XLogP of 2.95, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl 2-[4-[(2S,3S)-3-[(2R)-2-dimethylsilyloxy-3,3-dimethylbutan-2-yl]-1-(1-hydroxy-2-oxo-2-prop-2-enoxyethyl)-4-oxoazetidin-2-yl]-2-sulfanylidenebutyl]propanedioate is sourced from PubChem (CID 173309828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).