methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H39NO8 — CID 123538542

About methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 123538542) has the molecular formula C28H39NO8 and a molecular weight of 517.62 g/mol. Its IUPAC name is methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 123538542
• Molecular Formula: C28H39NO8
• Molecular Weight: 517.62 g/mol
• Exact Mass: 517.27
• IUPAC Name: methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(COC(C)C(OCc1ccccc1)C(CO)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H39NO8/c1-20(34-19-23(26(31)33-5)29-27(32)37-28(2,3)4)25(36-18-22-14-10-7-11-15-22)24(16-30)35-17-21-12-8-6-9-13-21/h6-15,20,23-25,30H,16-19H2,1-5H3,(H,29,32)
• InChIKey: UGXZLQORDAQUPQ-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 112.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 123538542) is methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(COC(C)C(OCc1ccccc1)C(CO)OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is UGXZLQORDAQUPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39NO8/c1-20(34-19-23(26(31)33-5)29-27(32)37-28(2,3)4)25(36-18-22-14-10-7-11-15-22)24(16-30)35-17-21-12-8-6-9-13-21/h6-15,20,23-25,30H,16-19H2,1-5H3,(H,29,32).

What are the key properties of methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 517.62 g/mol, XLogP of 3.62, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-hydroxy-3,4-bis(phenylmethoxy)pentan-2-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 123538542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).