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

C27H41NO10 — CID 66943125

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

methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate (PubChem CID 66943125) has the molecular formula C27H41NO10 and a molecular weight of 539.62 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
• PubChem CID: 66943125
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
• SMILES: COC(=O)[C@@](N)(CCOC(=O)C(C)(C)C)Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1
• InChI: InChI=1S/C27H41NO10/c1-17(2)15-35-24(31)37-20-10-9-19(13-21(20)38-25(32)36-16-18(3)4)14-27(28,23(30)33-8)11-12-34-22(29)26(5,6)7/h9-10,13,17-18H,11-12,14-16,28H2,1-8H3/t27-/m1/s1
• InChIKey: YENNAEDPBMNNIY-HHHXNRCGSA-N
• XLogP: 4.42
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate?

The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate (CID 66943125) is methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate.

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

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

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

The InChIKey is YENNAEDPBMNNIY-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H41NO10/c1-17(2)15-35-24(31)37-20-10-9-19(13-21(20)38-25(32)36-16-18(3)4)14-27(28,23(30)33-8)11-12-34-22(29)26(5,6)7/h9-10,13,17-18H,11-12,14-16,28H2,1-8H3/t27-/m1/s1.

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

methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate has a molecular weight of 539.62 g/mol, XLogP of 4.42, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-2-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate is sourced from PubChem (CID 66943125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).