4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid

C43H46O10S2 — CID 23389931

About 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid

4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid (PubChem CID 23389931) has the molecular formula C43H46O10S2 and a molecular weight of 786.96 g/mol. Its IUPAC name is 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid
• PubChem CID: 23389931
• Molecular Formula: C43H46O10S2
• Molecular Weight: 786.96 g/mol
• Exact Mass: 786.25
• IUPAC Name: 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid
• SMILES: C=C(CC(=O)O)C(=O)OC(COc1ccc(C(C)(C)c2ccc(OCC(CSc3ccccc3)OC(=O)C(C)CC(=O)O)cc2)cc1)CSc1ccccc1
• InChI: InChI=1S/C43H46O10S2/c1-29(23-39(44)45)41(48)52-35(27-54-37-11-7-5-8-12-37)25-50-33-19-15-31(16-20-33)43(3,4)32-17-21-34(22-18-32)51-26-36(28-55-38-13-9-6-10-14-38)53-42(49)30(2)24-40(46)47/h5-22,30,35-36H,1,23-28H2,2-4H3,(H,44,45)(H,46,47)
• InChIKey: JIDSBNRYOAMVMR-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.96
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid?

The IUPAC name of 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid (CID 23389931) is 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid.

What is the SMILES notation for 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid?

The canonical SMILES for 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid is C=C(CC(=O)O)C(=O)OC(COc1ccc(C(C)(C)c2ccc(OCC(CSc3ccccc3)OC(=O)C(C)CC(=O)O)cc2)cc1)CSc1ccccc1.

What is the InChIKey of 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid?

The InChIKey is JIDSBNRYOAMVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H46O10S2/c1-29(23-39(44)45)41(48)52-35(27-54-37-11-7-5-8-12-37)25-50-33-19-15-31(16-20-33)43(3,4)32-17-21-34(22-18-32)51-26-36(28-55-38-13-9-6-10-14-38)53-42(49)30(2)24-40(46)47/h5-22,30,35-36H,1,23-28H2,2-4H3,(H,44,45)(H,46,47).

What are the key properties of 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid?

4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid has a molecular weight of 786.96 g/mol, XLogP of 8.32, 22 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[4-[2-[4-[2-[2-(carboxymethyl)prop-2-enoyloxy]-3-phenylsulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-phenylsulfanylpropan-2-yl]oxy-3-methyl-4-oxobutanoic acid is sourced from PubChem (CID 23389931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).