methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate

C36H58N2O8Si2 — CID 134865986

About methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate

methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate (PubChem CID 134865986) has the molecular formula C36H58N2O8Si2 and a molecular weight of 703.04 g/mol. Its IUPAC name is methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate.

Molecular Properties

• Compound Name: methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate
• PubChem CID: 134865986
• Molecular Formula: C36H58N2O8Si2
• Molecular Weight: 703.04 g/mol
• Exact Mass: 702.37
• IUPAC Name: methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate
• SMILES: COC(=O)[C@H]([C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C36H58N2O8Si2/c1-26(2)48(27(3)4,28(5)6)45-25-31(46-47(11,12)36(7,8)9)32(33(39)42-10)38(35(41)44-24-30-21-17-14-18-22-30)37-34(40)43-23-29-19-15-13-16-20-29/h13-22,26-28,31-32H,23-25H2,1-12H3,(H,37,40)/t31-,32-/m0/s1
• InChIKey: VQRMSMJCLFGJSF-ACHIHNKUSA-N
• XLogP: 8.59
• TPSA: 112.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.04
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate?

The IUPAC name of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate (CID 134865986) is methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate.

What is the SMILES notation for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate?

The canonical SMILES for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate is COC(=O)[C@H]([C@H](CO[Si](C(C)C)(C(C)C)C(C)C)O[Si](C)(C)C(C)(C)C)N(NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate?

The InChIKey is VQRMSMJCLFGJSF-ACHIHNKUSA-N. The full InChI is InChI=1S/C36H58N2O8Si2/c1-26(2)48(27(3)4,28(5)6)45-25-31(46-47(11,12)36(7,8)9)32(33(39)42-10)38(35(41)44-24-30-21-17-14-18-22-30)37-34(40)43-23-29-19-15-13-16-20-29/h13-22,26-28,31-32H,23-25H2,1-12H3,(H,37,40)/t31-,32-/m0/s1.

What are the key properties of methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate?

methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate has a molecular weight of 703.04 g/mol, XLogP of 8.59, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[phenylmethoxycarbonyl(phenylmethoxycarbonylamino)amino]-4-tri(propan-2-yl)silyloxybutanoate is sourced from PubChem (CID 134865986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).