[3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate

C28H43NO10 — CID 91014590

About [3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate

[3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate (PubChem CID 91014590) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is [3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate
• PubChem CID: 91014590
• Molecular Formula: C28H43NO10
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: [3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate
• SMILES: COC(=O)C(N)(CCOC(=O)[C@@H](C)C(C)C)Cc1ccc(OC(=O)OCC(C)C)c(OC(=O)OCC(C)C)c1
• InChI: InChI=1S/C28H43NO10/c1-17(2)15-36-26(32)38-22-10-9-21(13-23(22)39-27(33)37-16-18(3)4)14-28(29,25(31)34-8)11-12-35-24(30)20(7)19(5)6/h9-10,13,17-20H,11-12,14-16,29H2,1-8H3/t20-,28?/m0/s1
• InChIKey: CPDQGLDBYCVLFC-CQHAJPFMSA-N
• XLogP: 4.67
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.67
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 [3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate?

The IUPAC name of [3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate (CID 91014590) is [3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate.

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

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

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

The InChIKey is CPDQGLDBYCVLFC-CQHAJPFMSA-N. The full InChI is InChI=1S/C28H43NO10/c1-17(2)15-36-26(32)38-22-10-9-21(13-23(22)39-27(33)37-16-18(3)4)14-28(29,25(31)34-8)11-12-35-24(30)20(7)19(5)6/h9-10,13,17-20H,11-12,14-16,29H2,1-8H3/t20-,28?/m0/s1.

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

[3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate has a molecular weight of 553.65 g/mol, XLogP of 4.67, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-amino-3-[[3,4-bis(2-methylpropoxycarbonyloxy)phenyl]methyl]-4-methoxy-4-oxobutyl] (2S)-2,3-dimethylbutanoate is sourced from PubChem (CID 91014590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).