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

C24H35NO11 — CID 66947946

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

methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate (PubChem CID 66947946) has the molecular formula C24H35NO11 and a molecular weight of 513.54 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
• PubChem CID: 66947946
• Molecular Formula: C24H35NO11
• Molecular Weight: 513.54 g/mol
• Exact Mass: 513.22
• IUPAC Name: methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
• SMILES: CCOC(=O)Oc1ccc(C[C@H](NCCOC(=O)OCC(C)CC)C(=O)OC)cc1OC(=O)OCC
• InChI: InChI=1S/C24H35NO11/c1-6-16(4)15-34-22(27)33-12-11-25-18(21(26)30-5)13-17-9-10-19(35-23(28)31-7-2)20(14-17)36-24(29)32-8-3/h9-10,14,16,18,25H,6-8,11-13,15H2,1-5H3/t16?,18-/m0/s1
• InChIKey: LRVQHSPUORKCDR-DAFXYXGESA-N
• XLogP: 3.63
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.54
LogP ≤ 5	3.63
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(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate?

The IUPAC name of methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate (CID 66947946) is methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate.

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

The canonical SMILES for methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate is CCOC(=O)Oc1ccc(C[C@H](NCCOC(=O)OCC(C)CC)C(=O)OC)cc1OC(=O)OCC.

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

The InChIKey is LRVQHSPUORKCDR-DAFXYXGESA-N. The full InChI is InChI=1S/C24H35NO11/c1-6-16(4)15-34-22(27)33-12-11-25-18(21(26)30-5)13-17-9-10-19(35-23(28)31-7-2)20(14-17)36-24(29)32-8-3/h9-10,14,16,18,25H,6-8,11-13,15H2,1-5H3/t16?,18-/m0/s1.

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

methyl (2S)-3-[3,4-bis(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate has a molecular weight of 513.54 g/mol, XLogP of 3.63, 14 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(ethoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate is sourced from PubChem (CID 66947946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).