methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate

C30H47NO11 — CID 66952056

About methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate

methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate (PubChem CID 66952056) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
• PubChem CID: 66952056
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate
• SMILES: CCC(C)(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)OC)cc1OC(=O)OC(C)(C)CC
• InChI: InChI=1S/C30H47NO11/c1-11-29(6,7)41-27(34)39-23-14-13-21(16-24(23)40-28(35)42-30(8,9)12-2)15-22(25(32)36-10)31-17-20(5)38-26(33)37-18-19(3)4/h13-14,16,19-20,22,31H,11-12,15,17-18H2,1-10H3/t20?,22-/m0/s1
• InChIKey: WTTHIILUMWRWAP-IAXKEJLGSA-N
• XLogP: 5.97
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	5.97
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-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate?

The IUPAC name of methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate (CID 66952056) is methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate.

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

The canonical SMILES for methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate is CCC(C)(C)OC(=O)Oc1ccc(C[C@H](NCC(C)OC(=O)OCC(C)C)C(=O)OC)cc1OC(=O)OC(C)(C)CC.

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

The InChIKey is WTTHIILUMWRWAP-IAXKEJLGSA-N. The full InChI is InChI=1S/C30H47NO11/c1-11-29(6,7)41-27(34)39-23-14-13-21(16-24(23)40-28(35)42-30(8,9)12-2)15-22(25(32)36-10)31-17-20(5)38-26(33)37-18-19(3)4/h13-14,16,19-20,22,31H,11-12,15,17-18H2,1-10H3/t20?,22-/m0/s1.

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

methyl (2S)-3-[3,4-bis(2-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate has a molecular weight of 597.70 g/mol, XLogP of 5.97, 15 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-methylbutan-2-yloxycarbonyloxy)phenyl]-2-[2-(2-methylpropoxycarbonyloxy)propylamino]propanoate is sourced from PubChem (CID 66952056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).