methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate

C35H45NO8Si — CID 164889186

About methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate

methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate (PubChem CID 164889186) has the molecular formula C35H45NO8Si and a molecular weight of 635.83 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate
• PubChem CID: 164889186
• Molecular Formula: C35H45NO8Si
• Molecular Weight: 635.83 g/mol
• Exact Mass: 635.29
• IUPAC Name: methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C35H45NO8Si/c1-35(2,3)45(25-16-10-6-11-17-25,26-18-12-7-13-19-26)43-23-29-32(39)33(40)31(38)28(44-29)20-21-30(37)36-27(34(41)42-4)22-24-14-8-5-9-15-24/h5-19,27-29,31-33,38-40H,20-23H2,1-4H3,(H,36,37)/t27-,28+,29+,31-,32+,33+/m0/s1
• InChIKey: LHROCGGZCNVFJM-LOLBOLQGSA-N
• XLogP: 2.09
• TPSA: 134.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.83
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate (CID 164889186) is methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)CC[C@H]1O[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate?

The InChIKey is LHROCGGZCNVFJM-LOLBOLQGSA-N. The full InChI is InChI=1S/C35H45NO8Si/c1-35(2,3)45(25-16-10-6-11-17-25,26-18-12-7-13-19-26)43-23-29-32(39)33(40)31(38)28(44-29)20-21-30(37)36-27(34(41)42-4)22-24-14-8-5-9-15-24/h5-19,27-29,31-33,38-40H,20-23H2,1-4H3,(H,36,37)/t27-,28+,29+,31-,32+,33+/m0/s1.

What are the key properties of methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate?

methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate has a molecular weight of 635.83 g/mol, XLogP of 2.09, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[3-[(2R,3R,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]propanoylamino]-3-phenylpropanoate is sourced from PubChem (CID 164889186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).