methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate

C31H49NO8 — CID 66947001

About methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate

methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate (PubChem CID 66947001) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
• PubChem CID: 66947001
• Molecular Formula: C31H49NO8
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.35
• IUPAC Name: methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate
• SMILES: CCCCCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)CCC(C)C)C(=O)OC)cc1OC(=O)CCCCC
• InChI: InChI=1S/C31H49NO8/c1-7-9-11-13-27(33)39-25-17-16-24(19-26(25)40-28(34)14-12-10-8-2)21-31(32,30(36)37-6)20-23(5)38-29(35)18-15-22(3)4/h16-17,19,22-23H,7-15,18,20-21,32H2,1-6H3/t23?,31-/m1/s1
• InChIKey: BFCJTFHNRZPBAB-ORLYWQOISA-N
• XLogP: 5.83
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate?

The IUPAC name of methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate (CID 66947001) is methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate.

What is the SMILES notation for methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate?

The canonical SMILES for methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate is CCCCCC(=O)Oc1ccc(C[C@](N)(CC(C)OC(=O)CCC(C)C)C(=O)OC)cc1OC(=O)CCCCC.

What is the InChIKey of methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate?

The InChIKey is BFCJTFHNRZPBAB-ORLYWQOISA-N. The full InChI is InChI=1S/C31H49NO8/c1-7-9-11-13-27(33)39-25-17-16-24(19-26(25)40-28(34)14-12-10-8-2)21-31(32,30(36)37-6)20-23(5)38-29(35)18-15-22(3)4/h16-17,19,22-23H,7-15,18,20-21,32H2,1-6H3/t23?,31-/m1/s1.

What are the key properties of methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate?

methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate has a molecular weight of 563.73 g/mol, XLogP of 5.83, 19 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(4-methylpentanoyloxy)pentanoate is sourced from PubChem (CID 66947001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).