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

C27H41NO9 — CID 66946042

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

methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate (PubChem CID 66946042) has the molecular formula C27H41NO9 and a molecular weight of 523.62 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
• PubChem CID: 66946042
• Molecular Formula: C27H41NO9
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.28
• IUPAC Name: methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate
• SMILES: COC(=O)[C@@](N)(CCOC(=O)OCC(C)C)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C27H41NO9/c1-17(2)16-35-24(32)34-13-12-27(28,23(31)33-9)15-18-10-11-19(36-21(29)25(3,4)5)20(14-18)37-22(30)26(6,7)8/h10-11,14,17H,12-13,15-16,28H2,1-9H3/t27-/m1/s1
• InChIKey: ZOESUYVVTXQGFX-HHHXNRCGSA-N
• XLogP: 4.20
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate?

The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate (CID 66946042) is methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate.

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

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

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

The InChIKey is ZOESUYVVTXQGFX-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H41NO9/c1-17(2)16-35-24(32)34-13-12-27(28,23(31)33-9)15-18-10-11-19(36-21(29)25(3,4)5)20(14-18)37-22(30)26(6,7)8/h10-11,14,17H,12-13,15-16,28H2,1-9H3/t27-/m1/s1.

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

methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate has a molecular weight of 523.62 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-2-[[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]methyl]-4-(2-methylpropoxycarbonyloxy)butanoate is sourced from PubChem (CID 66946042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).