methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate

C28H43NO11 — CID 66946031

About methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate

methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate (PubChem CID 66946031) has the molecular formula C28H43NO11 and a molecular weight of 569.65 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
• PubChem CID: 66946031
• Molecular Formula: C28H43NO11
• Molecular Weight: 569.65 g/mol
• Exact Mass: 569.28
• IUPAC Name: methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)NCC(C)OC(=O)OCC(C)C
• InChI: InChI=1S/C28H43NO11/c1-17(2)16-35-24(31)36-18(3)15-29-20(23(30)34-10)13-19-11-12-21(37-25(32)39-27(4,5)6)22(14-19)38-26(33)40-28(7,8)9/h11-12,14,17-18,20,29H,13,15-16H2,1-10H3/t18?,20-/m0/s1
• InChIKey: WDFSOFYEDPJBOT-IJHRGXPZSA-N
• XLogP: 5.19
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	569.65
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate?

The IUPAC name of methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate (CID 66946031) is methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate is COC(=O)[C@H](Cc1ccc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)c1)NCC(C)OC(=O)OCC(C)C.

What is the InChIKey of methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate?

The InChIKey is WDFSOFYEDPJBOT-IJHRGXPZSA-N. The full InChI is InChI=1S/C28H43NO11/c1-17(2)16-35-24(31)36-18(3)15-29-20(23(30)34-10)13-19-11-12-21(37-25(32)39-27(4,5)6)22(14-19)38-26(33)40-28(7,8)9/h11-12,14,17-18,20,29H,13,15-16H2,1-10H3/t18?,20-/m0/s1.

What are the key properties of methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate?

methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate has a molecular weight of 569.65 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[3,4-bis[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate is sourced from PubChem (CID 66946031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).