[4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate

C28H43NO8 — CID 66943480

About [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate

[4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (PubChem CID 66943480) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
• PubChem CID: 66943480
• Molecular Formula: C28H43NO8
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.30
• IUPAC Name: [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate
• SMILES: CCCC(=O)OCCN[C@@H](Cc1ccc(OC(=O)C(C)CCC)c(OC(=O)C(C)CCC)c1)C(=O)OC
• InChI: InChI=1S/C28H43NO8/c1-7-10-19(4)26(31)36-23-14-13-21(18-24(23)37-27(32)20(5)11-8-2)17-22(28(33)34-6)29-15-16-35-25(30)12-9-3/h13-14,18-20,22,29H,7-12,15-17H2,1-6H3/t19?,20?,22-/m0/s1
• InChIKey: VKABKQDGUFBHPD-AOMIVXANSA-N
• XLogP: 4.39
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	4.39
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 [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?

The IUPAC name of [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate (CID 66943480) is [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate.

What is the SMILES notation for [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?

The canonical SMILES for [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate is CCCC(=O)OCCN[C@@H](Cc1ccc(OC(=O)C(C)CCC)c(OC(=O)C(C)CCC)c1)C(=O)OC.

What is the InChIKey of [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?

The InChIKey is VKABKQDGUFBHPD-AOMIVXANSA-N. The full InChI is InChI=1S/C28H43NO8/c1-7-10-19(4)26(31)36-23-14-13-21(18-24(23)37-27(32)20(5)11-8-2)17-22(28(33)34-6)29-15-16-35-25(30)12-9-3/h13-14,18-20,22,29H,7-12,15-17H2,1-6H3/t19?,20?,22-/m0/s1.

What are the key properties of [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate?

[4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate has a molecular weight of 521.65 g/mol, XLogP of 4.39, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-(2-butanoyloxyethylamino)-3-methoxy-3-oxopropyl]-2-(2-methylpentanoyloxy)phenyl] 2-methylpentanoate is sourced from PubChem (CID 66943480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).