methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate

C47H57NO10 — CID 101010087

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate (PubChem CID 101010087) has the molecular formula C47H57NO10 and a molecular weight of 795.97 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate
• PubChem CID: 101010087
• Molecular Formula: C47H57NO10
• Molecular Weight: 795.97 g/mol
• Exact Mass: 795.40
• IUPAC Name: methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate
• SMILES: COC(=O)[C@H](COC/C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C47H57NO10/c1-47(2,3)58-46(50)48-39(45(49)51-4)33-52-28-18-17-27-40-42(54-30-36-21-11-6-12-22-36)44(56-32-38-25-15-8-16-26-38)43(55-31-37-23-13-7-14-24-37)41(57-40)34-53-29-35-19-9-5-10-20-35/h5-26,39-44H,27-34H2,1-4H3,(H,48,50)/b18-17+/t39-,40+,41+,42-,43+,44+/m0/s1
• InChIKey: CKLCNSAROLJDHR-NFGOAXTISA-N
• XLogP: 7.76
• TPSA: 120.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.97
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate?

The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate (CID 101010087) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate.

What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate?

The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate is COC(=O)[C@H](COC/C=C/C[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate?

The InChIKey is CKLCNSAROLJDHR-NFGOAXTISA-N. The full InChI is InChI=1S/C47H57NO10/c1-47(2,3)58-46(50)48-39(45(49)51-4)33-52-28-18-17-27-40-42(54-30-36-21-11-6-12-22-36)44(56-32-38-25-15-8-16-26-38)43(55-31-37-23-13-7-14-24-37)41(57-40)34-53-29-35-19-9-5-10-20-35/h5-26,39-44H,27-34H2,1-4H3,(H,48,50)/b18-17+/t39-,40+,41+,42-,43+,44+/m0/s1.

What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate?

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate has a molecular weight of 795.97 g/mol, XLogP of 7.76, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(E)-4-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]but-2-enoxy]propanoate is sourced from PubChem (CID 101010087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).