[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate

C29H43NO8SSi — CID 102378053

About [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate

[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate (PubChem CID 102378053) has the molecular formula C29H43NO8SSi and a molecular weight of 593.82 g/mol. Its IUPAC name is [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate
• PubChem CID: 102378053
• Molecular Formula: C29H43NO8SSi
• Molecular Weight: 593.82 g/mol
• Exact Mass: 593.25
• IUPAC Name: [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate
• SMILES: Cc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C29H43NO8SSi/c1-21-15-17-23(18-16-21)39(33,34)35-19-24(30-27(32)38-28(2,3)4)25(20-36-40(8,9)29(5,6)7)37-26(31)22-13-11-10-12-14-22/h10-18,24-25H,19-20H2,1-9H3,(H,30,32)/t24-,25-/m0/s1
• InChIKey: VPCXFHVVISUGOV-DQEYMECFSA-N
• XLogP: 5.84
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.82
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate?

The IUPAC name of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate (CID 102378053) is [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate.

What is the SMILES notation for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate?

The canonical SMILES for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate is Cc1ccc(S(=O)(=O)OC[C@H](NC(=O)OC(C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate?

The InChIKey is VPCXFHVVISUGOV-DQEYMECFSA-N. The full InChI is InChI=1S/C29H43NO8SSi/c1-21-15-17-23(18-16-21)39(33,34)35-19-24(30-27(32)38-28(2,3)4)25(20-36-40(8,9)29(5,6)7)37-26(31)22-13-11-10-12-14-22/h10-18,24-25H,19-20H2,1-9H3,(H,30,32)/t24-,25-/m0/s1.

What are the key properties of [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate?

[(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate has a molecular weight of 593.82 g/mol, XLogP of 5.84, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-1-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] benzoate is sourced from PubChem (CID 102378053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).