[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

C31H41NO9 — CID 91325877

About [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (PubChem CID 91325877) has the molecular formula C31H41NO9 and a molecular weight of 571.67 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
• PubChem CID: 91325877
• Molecular Formula: C31H41NO9
• Molecular Weight: 571.67 g/mol
• Exact Mass: 571.28
• IUPAC Name: [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
• SMILES: CCC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)CC(C)CC
• InChI: InChI=1S/C31H41NO9/c1-6-20(3)15-28(33)40-26-14-13-23(18-27(26)41-29(34)16-21(4)7-2)17-25(32)30(35)37-19-22(5)38-31(36)39-24-11-9-8-10-12-24/h8-14,18,20-22,25H,6-7,15-17,19,32H2,1-5H3/t20?,21?,22-,25-/m0/s1
• InChIKey: LFIYLURISIOYAB-YQDNHFOKSA-N
• XLogP: 5.39
• TPSA: 140.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.67
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The IUPAC name of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (CID 91325877) is [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is CCC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)OC[C@H](C)OC(=O)Oc2ccccc2)cc1OC(=O)CC(C)CC.

What is the InChIKey of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The InChIKey is LFIYLURISIOYAB-YQDNHFOKSA-N. The full InChI is InChI=1S/C31H41NO9/c1-6-20(3)15-28(33)40-26-14-13-23(18-27(26)41-29(34)16-21(4)7-2)17-25(32)30(35)37-19-22(5)38-31(36)39-24-11-9-8-10-12-24/h8-14,18,20-22,25H,6-7,15-17,19,32H2,1-5H3/t20?,21?,22-,25-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

[4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate has a molecular weight of 571.67 g/mol, XLogP of 5.39, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-3-oxo-3-[(2S)-2-phenoxycarbonyloxypropoxy]propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is sourced from PubChem (CID 91325877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).