methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate

C22H31NO11 — CID 66950597

About methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate

methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate (PubChem CID 66950597) has the molecular formula C22H31NO11 and a molecular weight of 485.49 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
• PubChem CID: 66950597
• Molecular Formula: C22H31NO11
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.19
• IUPAC Name: methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
• SMILES: CCC(C)COC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OC)c(OC(=O)OC)c1)C(=O)OC
• InChI: InChI=1S/C22H31NO11/c1-6-14(2)13-32-22(27)31-10-9-23-16(19(24)28-3)11-15-7-8-17(33-20(25)29-4)18(12-15)34-21(26)30-5/h7-8,12,14,16,23H,6,9-11,13H2,1-5H3/t14?,16-/m0/s1
• InChIKey: UOWFFZNWTXZNHJ-WMCAAGNKSA-N
• XLogP: 2.85
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	2.85
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': 'Aliphatic_long_chain', '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(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate?

The IUPAC name of methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate (CID 66950597) is methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate is CCC(C)COC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OC)c(OC(=O)OC)c1)C(=O)OC.

What is the InChIKey of methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate?

The InChIKey is UOWFFZNWTXZNHJ-WMCAAGNKSA-N. The full InChI is InChI=1S/C22H31NO11/c1-6-14(2)13-32-22(27)31-10-9-23-16(19(24)28-3)11-15-7-8-17(33-20(25)29-4)18(12-15)34-21(26)30-5/h7-8,12,14,16,23H,6,9-11,13H2,1-5H3/t14?,16-/m0/s1.

What are the key properties of methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate?

methyl (2S)-3-[3,4-bis(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate has a molecular weight of 485.49 g/mol, XLogP of 2.85, 12 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(methoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate is sourced from PubChem (CID 66950597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).