[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

C28H43NO9 — CID 66945083

About [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (PubChem CID 66945083) has the molecular formula C28H43NO9 and a molecular weight of 537.65 g/mol. Its IUPAC name is [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
• PubChem CID: 66945083
• Molecular Formula: C28H43NO9
• Molecular Weight: 537.65 g/mol
• Exact Mass: 537.29
• IUPAC Name: [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
• SMILES: CCCOC(=O)OCCN[C@@H](Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)OC
• InChI: InChI=1S/C28H43NO9/c1-7-13-35-28(33)36-14-12-29-22(27(32)34-6)17-21-10-11-23(37-25(30)15-19(4)8-2)24(18-21)38-26(31)16-20(5)9-3/h10-11,18-20,22,29H,7-9,12-17H2,1-6H3/t19?,20?,22-/m0/s1
• InChIKey: PIFHTQQBOWSJKK-AOMIVXANSA-N
• XLogP: 4.61
• TPSA: 126.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The IUPAC name of [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (CID 66945083) is [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

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

The canonical SMILES for [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is CCCOC(=O)OCCN[C@@H](Cc1ccc(OC(=O)CC(C)CC)c(OC(=O)CC(C)CC)c1)C(=O)OC.

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

The InChIKey is PIFHTQQBOWSJKK-AOMIVXANSA-N. The full InChI is InChI=1S/C28H43NO9/c1-7-13-35-28(33)36-14-12-29-22(27(32)34-6)17-21-10-11-23(37-25(30)15-19(4)8-2)24(18-21)38-26(31)16-20(5)9-3/h10-11,18-20,22,29H,7-9,12-17H2,1-6H3/t19?,20?,22-/m0/s1.

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

[4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate has a molecular weight of 537.65 g/mol, XLogP of 4.61, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-3-methoxy-3-oxo-2-(2-propoxycarbonyloxyethylamino)propyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is sourced from PubChem (CID 66945083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).