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

C30H47NO11 — CID 66948160

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

methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate (PubChem CID 66948160) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
• PubChem CID: 66948160
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate
• SMILES: CCC(C)COC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1)C(=O)OC
• InChI: InChI=1S/C30H47NO11/c1-8-22(6)19-40-28(33)39-16-13-31-24(27(32)36-7)17-23-9-10-25(41-29(34)37-14-11-20(2)3)26(18-23)42-30(35)38-15-12-21(4)5/h9-10,18,20-22,24,31H,8,11-17,19H2,1-7H3/t22?,24-/m0/s1
• InChIKey: STUIUFSFXOFDQC-GITCGBDTSA-N
• XLogP: 5.68
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	5.68
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(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate?

The IUPAC name of methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate (CID 66948160) is methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate.

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

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

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

The InChIKey is STUIUFSFXOFDQC-GITCGBDTSA-N. The full InChI is InChI=1S/C30H47NO11/c1-8-22(6)19-40-28(33)39-16-13-31-24(27(32)36-7)17-23-9-10-25(41-29(34)37-14-11-20(2)3)26(18-23)42-30(35)38-15-12-21(4)5/h9-10,18,20-22,24,31H,8,11-17,19H2,1-7H3/t22?,24-/m0/s1.

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

methyl (2S)-3-[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate has a molecular weight of 597.70 g/mol, XLogP of 5.68, 18 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(3-methylbutoxycarbonyloxy)phenyl]-2-[2-(2-methylbutoxycarbonyloxy)ethylamino]propanoate is sourced from PubChem (CID 66948160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).