(2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid

C66H87N3O9S3Si3 — CID 160610495

About (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid

(2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid (PubChem CID 160610495) has the molecular formula C66H87N3O9S3Si3 and a molecular weight of 1246.89 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid.

Molecular Properties

• Compound Name: (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid
• PubChem CID: 160610495
• Molecular Formula: C66H87N3O9S3Si3
• Molecular Weight: 1246.89 g/mol
• Exact Mass: 1245.49
• IUPAC Name: (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid
• SMILES: CC(=O)N[C@@H](CSCCCC[Si](C)(C)c1ccccc1)C(=O)O.CC(=O)N[C@@H](CSCCCC[Si](C)(c1ccccc1)c1ccccc1)C(=O)O.CC(=O)N[C@@H](CSCCCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C27H31NO3SSi.C22H29NO3SSi.C17H27NO3SSi/c1-22(29)28-26(27(30)31)21-32-19-11-12-20-33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;1-18(24)23-21(22(25)26)17-27-15-9-10-16-28(2,19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-14(19)18-16(17(20)21)13-22-11-7-8-12-23(2,3)15-9-5-4-6-10-15/h2-10,13-18,26H,11-12,19-21H2,1H3,(H,28,29)(H,30,31);3-8,11-14,21H,9-10,15-17H2,1-2H3,(H,23,24)(H,25,26);4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,18,19)(H,20,21)/t26-;21-;16-/m000/s1
• InChIKey: RFLKZDWCGUGYPX-RCUGMQCESA-N
• XLogP: 8.95
• TPSA: 199.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 33
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1246.89
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid?

The IUPAC name of (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid (CID 160610495) is (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid.

What is the SMILES notation for (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid?

The canonical SMILES for (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid is CC(=O)N[C@@H](CSCCCC[Si](C)(C)c1ccccc1)C(=O)O.CC(=O)N[C@@H](CSCCCC[Si](C)(c1ccccc1)c1ccccc1)C(=O)O.CC(=O)N[C@@H](CSCCCC[Si](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)O.

What is the InChIKey of (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid?

The InChIKey is RFLKZDWCGUGYPX-RCUGMQCESA-N. The full InChI is InChI=1S/C27H31NO3SSi.C22H29NO3SSi.C17H27NO3SSi/c1-22(29)28-26(27(30)31)21-32-19-11-12-20-33(23-13-5-2-6-14-23,24-15-7-3-8-16-24)25-17-9-4-10-18-25;1-18(24)23-21(22(25)26)17-27-15-9-10-16-28(2,19-11-5-3-6-12-19)20-13-7-4-8-14-20;1-14(19)18-16(17(20)21)13-22-11-7-8-12-23(2,3)15-9-5-4-6-10-15/h2-10,13-18,26H,11-12,19-21H2,1H3,(H,28,29)(H,30,31);3-8,11-14,21H,9-10,15-17H2,1-2H3,(H,23,24)(H,25,26);4-6,9-10,16H,7-8,11-13H2,1-3H3,(H,18,19)(H,20,21)/t26-;21-;16-/m000/s1.

What are the key properties of (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid?

(2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid has a molecular weight of 1246.89 g/mol, XLogP of 8.95, 33 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-acetamido-3-[4-[dimethyl(phenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-[4-[methyl(diphenyl)silyl]butylsulfanyl]propanoic acid;(2R)-2-acetamido-3-(4-triphenylsilylbutylsulfanyl)propanoic acid is sourced from PubChem (CID 160610495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).