methyl (2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate

C30H47NO11 — CID 66946480

About methyl (2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate

methyl (2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate (PubChem CID 66946480) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is methyl (2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate
• PubChem CID: 66946480
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: methyl (2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate
• SMILES: CCCC(C)OC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)C(=O)OC
• InChI: InChI=1S/C30H47NO11/c1-10-11-20(2)40-26(33)37-15-14-31-22(25(32)36-9)16-21-12-13-23(41-27(34)38-18-29(3,4)5)24(17-21)42-28(35)39-19-30(6,7)8/h12-13,17,20,22,31H,10-11,14-16,18-19H2,1-9H3/t20?,22-/m0/s1
• InChIKey: YGUBSCADUUYDFP-IAXKEJLGSA-N
• XLogP: 5.83
• TPSA: 144.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	5.83
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(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate?

The IUPAC name of methyl (2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate (CID 66946480) is methyl (2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate.

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

The canonical SMILES for methyl (2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate is CCCC(C)OC(=O)OCCN[C@@H](Cc1ccc(OC(=O)OCC(C)(C)C)c(OC(=O)OCC(C)(C)C)c1)C(=O)OC.

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

The InChIKey is YGUBSCADUUYDFP-IAXKEJLGSA-N. The full InChI is InChI=1S/C30H47NO11/c1-10-11-20(2)40-26(33)37-15-14-31-22(25(32)36-9)16-21-12-13-23(41-27(34)38-18-29(3,4)5)24(17-21)42-28(35)39-19-30(6,7)8/h12-13,17,20,22,31H,10-11,14-16,18-19H2,1-9H3/t20?,22-/m0/s1.

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

methyl (2S)-3-[3,4-bis(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate has a molecular weight of 597.70 g/mol, XLogP of 5.83, 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(2,2-dimethylpropoxycarbonyloxy)phenyl]-2-(2-pentan-2-yloxycarbonyloxyethylamino)propanoate is sourced from PubChem (CID 66946480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).