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

C31H49NO8 — CID 91087404

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

methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate (PubChem CID 91087404) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate.

Molecular Properties

• Compound Name: methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
• PubChem CID: 91087404
• Molecular Formula: C31H49NO8
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.35
• IUPAC Name: methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate
• SMILES: CCCCCC(=O)Oc1ccc(CC(N)(C[C@H](C)OC(=O)C(C)CCC)C(=O)OC)cc1OC(=O)CCCCC
• InChI: InChI=1S/C31H49NO8/c1-7-10-12-15-27(33)39-25-18-17-24(19-26(25)40-28(34)16-13-11-8-2)21-31(32,30(36)37-6)20-23(5)38-29(35)22(4)14-9-3/h17-19,22-23H,7-16,20-21,32H2,1-6H3/t22?,23-,31?/m0/s1
• InChIKey: NQIVKINTAURODG-UUFXRHMRSA-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 (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate?

The IUPAC name of methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate (CID 91087404) is methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate.

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

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

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

The InChIKey is NQIVKINTAURODG-UUFXRHMRSA-N. The full InChI is InChI=1S/C31H49NO8/c1-7-10-12-15-27(33)39-25-18-17-24(19-26(25)40-28(34)16-13-11-8-2)21-31(32,30(36)37-6)20-23(5)38-29(35)22(4)14-9-3/h17-19,22-23H,7-16,20-21,32H2,1-6H3/t22?,23-,31?/m0/s1.

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

methyl (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-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 (4S)-2-amino-2-[[3,4-di(hexanoyloxy)phenyl]methyl]-4-(2-methylpentanoyloxy)pentanoate is sourced from PubChem (CID 91087404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).