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

C30H47NO11 — CID 66947703

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

methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate (PubChem CID 66947703) has the molecular formula C30H47NO11 and a molecular weight of 597.70 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
• PubChem CID: 66947703
• Molecular Formula: C30H47NO11
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.31
• IUPAC Name: methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate
• SMILES: CCCCCOC(=O)Oc1ccc(C[C@](N)(CCOC(=O)OCCC(C)C)C(=O)OC)cc1OC(=O)OCCCCC
• InChI: InChI=1S/C30H47NO11/c1-6-8-10-16-37-28(34)41-24-13-12-23(20-25(24)42-29(35)38-17-11-9-7-2)21-30(31,26(32)36-5)15-19-40-27(33)39-18-14-22(3)4/h12-13,20,22H,6-11,14-19,21,31H2,1-5H3/t30-/m1/s1
• InChIKey: XFZXDPPZTWIESC-SSEXGKCCSA-N
• XLogP: 6.10
• TPSA: 158.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate?

The IUPAC name of methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate (CID 66947703) is methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate.

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

The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate is CCCCCOC(=O)Oc1ccc(C[C@](N)(CCOC(=O)OCCC(C)C)C(=O)OC)cc1OC(=O)OCCCCC.

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

The InChIKey is XFZXDPPZTWIESC-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H47NO11/c1-6-8-10-16-37-28(34)41-24-13-12-23(20-25(24)42-29(35)38-17-11-9-7-2)21-30(31,26(32)36-5)15-19-40-27(33)39-18-14-22(3)4/h12-13,20,22H,6-11,14-19,21,31H2,1-5H3/t30-/m1/s1.

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

methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate has a molecular weight of 597.70 g/mol, XLogP of 6.10, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-2-[[3,4-bis(pentoxycarbonyloxy)phenyl]methyl]-4-(3-methylbutoxycarbonyloxy)butanoate is sourced from PubChem (CID 66947703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).