methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate

C28H43NO10 — CID 66943147

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

methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate (PubChem CID 66943147) has the molecular formula C28H43NO10 and a molecular weight of 553.65 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
• PubChem CID: 66943147
• Molecular Formula: C28H43NO10
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.29
• IUPAC Name: methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate
• SMILES: COC(=O)[C@@](N)(CCOC(=O)C(C)C)Cc1ccc(OC(=O)OCCC(C)C)c(OC(=O)OCCC(C)C)c1
• InChI: InChI=1S/C28H43NO10/c1-18(2)10-13-36-26(32)38-22-9-8-21(16-23(22)39-27(33)37-14-11-19(3)4)17-28(29,25(31)34-7)12-15-35-24(30)20(5)6/h8-9,16,18-20H,10-15,17,29H2,1-7H3/t28-/m1/s1
• InChIKey: RIRULPWOHLCLTP-MUUNZHRXSA-N
• XLogP: 4.81
• TPSA: 149.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	4.81
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(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate?

The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate (CID 66943147) is methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate.

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

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

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

The InChIKey is RIRULPWOHLCLTP-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H43NO10/c1-18(2)10-13-36-26(32)38-22-9-8-21(16-23(22)39-27(33)37-14-11-19(3)4)17-28(29,25(31)34-7)12-15-35-24(30)20(5)6/h8-9,16,18-20H,10-15,17,29H2,1-7H3/t28-/m1/s1.

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

methyl (2S)-2-amino-2-[[3,4-bis(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate has a molecular weight of 553.65 g/mol, XLogP of 4.81, 15 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(3-methylbutoxycarbonyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)butanoate is sourced from PubChem (CID 66943147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).