[(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate

C33H43NO8S — CID 25207922

About [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate

[(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate (PubChem CID 25207922) has the molecular formula C33H43NO8S and a molecular weight of 613.77 g/mol. Its IUPAC name is [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate
• PubChem CID: 25207922
• Molecular Formula: C33H43NO8S
• Molecular Weight: 613.77 g/mol
• Exact Mass: 613.27
• IUPAC Name: [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate
• SMILES: CC(C)(C)OC(=O)NCC[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O
• InChI: InChI=1S/C33H43NO8S/c1-33(2,3)41-32(35)34-21-20-29(39-23-27-16-10-6-11-17-27)31(40-24-28-18-12-7-13-19-28)30(42-43(4,36)37)25-38-22-26-14-8-5-9-15-26/h5-19,29-31H,20-25H2,1-4H3,(H,34,35)/t29-,30-,31+/m1/s1
• InChIKey: WPOYQVYXVDHYIQ-OLUZHXLYSA-N
• XLogP: 5.63
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.77
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate?

The IUPAC name of [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate (CID 25207922) is [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate.

What is the SMILES notation for [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate?

The canonical SMILES for [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate is CC(C)(C)OC(=O)NCC[C@@H](OCc1ccccc1)[C@H](OCc1ccccc1)[C@@H](COCc1ccccc1)OS(C)(=O)=O.

What is the InChIKey of [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate?

The InChIKey is WPOYQVYXVDHYIQ-OLUZHXLYSA-N. The full InChI is InChI=1S/C33H43NO8S/c1-33(2,3)41-32(35)34-21-20-29(39-23-27-16-10-6-11-17-27)31(40-24-28-18-12-7-13-19-28)30(42-43(4,36)37)25-38-22-26-14-8-5-9-15-26/h5-19,29-31H,20-25H2,1-4H3,(H,34,35)/t29-,30-,31+/m1/s1.

What are the key properties of [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate?

[(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate has a molecular weight of 613.77 g/mol, XLogP of 5.63, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3,4-tris(phenylmethoxy)hexan-2-yl] methanesulfonate is sourced from PubChem (CID 25207922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).