[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate

C28H43NO8 — CID 66944248

About [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate

[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate (PubChem CID 66944248) has the molecular formula C28H43NO8 and a molecular weight of 521.65 g/mol. Its IUPAC name is [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate.

Molecular Properties

• Compound Name: [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate
• PubChem CID: 66944248
• Molecular Formula: C28H43NO8
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.30
• IUPAC Name: [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)NCCOC(=O)C(C)C
• InChI: InChI=1S/C28H43NO8/c1-16(2)19(7)26(31)36-23-11-10-21(15-24(23)37-27(32)20(8)17(3)4)14-22(28(33)34-9)29-12-13-35-25(30)18(5)6/h10-11,15-20,22,29H,12-14H2,1-9H3/t19?,20?,22-/m0/s1
• InChIKey: NZZCBZAIAYHVFU-AOMIVXANSA-N
• XLogP: 3.95
• TPSA: 117.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	3.95
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 [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate?

The IUPAC name of [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate (CID 66944248) is [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate.

What is the SMILES notation for [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate?

The canonical SMILES for [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate is COC(=O)[C@H](Cc1ccc(OC(=O)C(C)C(C)C)c(OC(=O)C(C)C(C)C)c1)NCCOC(=O)C(C)C.

What is the InChIKey of [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate?

The InChIKey is NZZCBZAIAYHVFU-AOMIVXANSA-N. The full InChI is InChI=1S/C28H43NO8/c1-16(2)19(7)26(31)36-23-11-10-21(15-24(23)37-27(32)20(8)17(3)4)14-22(28(33)34-9)29-12-13-35-25(30)18(5)6/h10-11,15-20,22,29H,12-14H2,1-9H3/t19?,20?,22-/m0/s1.

What are the key properties of [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate?

[2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate has a molecular weight of 521.65 g/mol, XLogP of 3.95, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(2,3-dimethylbutanoyloxy)-4-[(2S)-3-methoxy-2-[2-(2-methylpropanoyloxy)ethylamino]-3-oxopropyl]phenyl] 2,3-dimethylbutanoate is sourced from PubChem (CID 66944248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).