2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid

C44H49ClNO7PSi — CID 140504662

About 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid

2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid (PubChem CID 140504662) has the molecular formula C44H49ClNO7PSi and a molecular weight of 798.39 g/mol. Its IUPAC name is 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid
• PubChem CID: 140504662
• Molecular Formula: C44H49ClNO7PSi
• Molecular Weight: 798.39 g/mol
• Exact Mass: 797.27
• IUPAC Name: 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid
• SMILES: C=CCOC(=O)C(N1C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1ccc(CC(=O)O)c(Cl)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C44H49ClNO7PSi/c1-8-26-52-43(51)42(54(33-18-12-9-13-19-33,34-20-14-10-15-21-34)35-22-16-11-17-23-35)46-37(40(41(46)50)30(2)53-55(6,7)44(3,4)5)29-38(47)32-25-24-31(28-39(48)49)36(45)27-32/h8-25,27,30,37,40H,1,26,28-29H2,2-7H3,(H,48,49)/t30-,37+,40+/m0/s1
• InChIKey: HJPSRGRVAWUGMB-QYZCAEIXSA-N
• XLogP: 7.63
• TPSA: 110.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.39
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid?

The IUPAC name of 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid (CID 140504662) is 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid.

What is the SMILES notation for 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid?

The canonical SMILES for 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid is C=CCOC(=O)C(N1C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1CC(=O)c1ccc(CC(=O)O)c(Cl)c1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid?

The InChIKey is HJPSRGRVAWUGMB-QYZCAEIXSA-N. The full InChI is InChI=1S/C44H49ClNO7PSi/c1-8-26-52-43(51)42(54(33-18-12-9-13-19-33,34-20-14-10-15-21-34)35-22-16-11-17-23-35)46-37(40(41(46)50)30(2)53-55(6,7)44(3,4)5)29-38(47)32-25-24-31(28-39(48)49)36(45)27-32/h8-25,27,30,37,40H,1,26,28-29H2,2-7H3,(H,48,49)/t30-,37+,40+/m0/s1.

What are the key properties of 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid?

2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid has a molecular weight of 798.39 g/mol, XLogP of 7.63, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxo-1-[2-oxo-2-prop-2-enoxy-1-(triphenyl-λ5-phosphanylidene)ethyl]azetidin-2-yl]acetyl]-2-chlorophenyl]acetic acid is sourced from PubChem (CID 140504662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).