[(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate

C35H47NO10 — CID 91430427

About [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate

[(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate (PubChem CID 91430427) has the molecular formula C35H47NO10 and a molecular weight of 641.76 g/mol. Its IUPAC name is [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate
• PubChem CID: 91430427
• Molecular Formula: C35H47NO10
• Molecular Weight: 641.76 g/mol
• Exact Mass: 641.32
• IUPAC Name: [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate
• SMILES: C[C@H](OC(=O)c1ccccc1)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C35H47NO10/c1-21(42-28(37)24-15-13-12-14-16-24)22(2)43-29(38)25(36-32(41)46-35(9,10)11)19-23-17-18-26(44-30(39)33(3,4)5)27(20-23)45-31(40)34(6,7)8/h12-18,20-22,25H,19H2,1-11H3,(H,36,41)/t21-,22+,25-/m0/s1
• InChIKey: LGYSZWSGOZQNLK-FBLLAGFSSA-N
• XLogP: 6.20
• TPSA: 143.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.76
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate?

The IUPAC name of [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate (CID 91430427) is [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate.

What is the SMILES notation for [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate?

The canonical SMILES for [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate is C[C@H](OC(=O)c1ccccc1)[C@@H](C)OC(=O)[C@H](Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate?

The InChIKey is LGYSZWSGOZQNLK-FBLLAGFSSA-N. The full InChI is InChI=1S/C35H47NO10/c1-21(42-28(37)24-15-13-12-14-16-24)22(2)43-29(38)25(36-32(41)46-35(9,10)11)19-23-17-18-26(44-30(39)33(3,4)5)27(20-23)45-31(40)34(6,7)8/h12-18,20-22,25H,19H2,1-11H3,(H,36,41)/t21-,22+,25-/m0/s1.

What are the key properties of [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate?

[(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate has a molecular weight of 641.76 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R)-3-[(2S)-3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxybutan-2-yl] benzoate is sourced from PubChem (CID 91430427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).