methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate

C25H37NO11 — CID 66946445

About methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate

methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate (PubChem CID 66946445) has the molecular formula C25H37NO11 and a molecular weight of 527.57 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
• PubChem CID: 66946445
• Molecular Formula: C25H37NO11
• Molecular Weight: 527.57 g/mol
• Exact Mass: 527.24
• IUPAC Name: methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
• SMILES: COC(=O)[C@@](N)(CCOC(=O)OCC(C)C)Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1
• InChI: InChI=1S/C25H37NO11/c1-15(2)14-33-22(28)32-11-10-25(26,21(27)31-7)13-18-8-9-19(36-23(29)34-16(3)4)20(12-18)37-24(30)35-17(5)6/h8-9,12,15-17H,10-11,13-14,26H2,1-7H3/t25-/m1/s1
• InChIKey: CBHQWGQHZUBUCE-RUZDIDTESA-N
• XLogP: 4.15
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.57
LogP ≤ 5	4.15
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)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate?

The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate (CID 66946445) is methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate.

What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate?

The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate is COC(=O)[C@@](N)(CCOC(=O)OCC(C)C)Cc1ccc(OC(=O)OC(C)C)c(OC(=O)OC(C)C)c1.

What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate?

The InChIKey is CBHQWGQHZUBUCE-RUZDIDTESA-N. The full InChI is InChI=1S/C25H37NO11/c1-15(2)14-33-22(28)32-11-10-25(26,21(27)31-7)13-18-8-9-19(36-23(29)34-16(3)4)20(12-18)37-24(30)35-17(5)6/h8-9,12,15-17H,10-11,13-14,26H2,1-7H3/t25-/m1/s1.

What are the key properties of methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate?

methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate has a molecular weight of 527.57 g/mol, XLogP of 4.15, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-2-[[3,4-bis(propan-2-yloxycarbonyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate is sourced from PubChem (CID 66946445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).