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

C27H41NO10 — CID 66947523

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

methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate (PubChem CID 66947523) 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(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
• PubChem CID: 66947523
• Molecular Formula: C27H41NO10
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.27
• IUPAC Name: methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate
• SMILES: CCCCOC(=O)Oc1ccc(C[C@](N)(CCOC(=O)C(C)(C)C)C(=O)OC)cc1OC(=O)OCCCC
• InChI: InChI=1S/C27H41NO10/c1-7-9-14-35-24(31)37-20-12-11-19(17-21(20)38-25(32)36-15-10-8-2)18-27(28,23(30)33-6)13-16-34-22(29)26(3,4)5/h11-12,17H,7-10,13-16,18,28H2,1-6H3/t27-/m1/s1
• InChIKey: KRXYYAHXNSACOT-HHHXNRCGSA-N
• XLogP: 4.71
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	4.71
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': 'Aliphatic_long_chain', '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(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate?

The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate (CID 66947523) is methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate.

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

The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate is CCCCOC(=O)Oc1ccc(C[C@](N)(CCOC(=O)C(C)(C)C)C(=O)OC)cc1OC(=O)OCCCC.

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

The InChIKey is KRXYYAHXNSACOT-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H41NO10/c1-7-9-14-35-24(31)37-20-12-11-19(17-21(20)38-25(32)36-15-10-8-2)18-27(28,23(30)33-6)13-16-34-22(29)26(3,4)5/h11-12,17H,7-10,13-16,18,28H2,1-6H3/t27-/m1/s1.

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

methyl (2S)-2-amino-2-[[3,4-bis(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate has a molecular weight of 539.62 g/mol, XLogP of 4.71, 14 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(butoxycarbonyloxy)phenyl]methyl]-4-(2,2-dimethylpropanoyloxy)butanoate is sourced from PubChem (CID 66947523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).