[4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

C31H49NO8 — CID 66946186

About [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate

[4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (PubChem CID 66946186) has the molecular formula C31H49NO8 and a molecular weight of 563.73 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

Molecular Properties

• Compound Name: [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
• PubChem CID: 66946186
• Molecular Formula: C31H49NO8
• Molecular Weight: 563.73 g/mol
• Exact Mass: 563.35
• IUPAC Name: [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate
• SMILES: CCC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)C(C)C)cc1OC(=O)CC(C)CC
• InChI: InChI=1S/C31H49NO8/c1-10-19(5)14-28(33)39-26-13-12-24(17-27(26)40-29(34)15-20(6)11-2)16-25(32)31(36)38-23(9)22(8)37-30(35)21(7)18(3)4/h12-13,17-23,25H,10-11,14-16,32H2,1-9H3/t19?,20?,21?,22?,23-,25-/m0/s1
• InChIKey: VKUDVJJXSZHCFN-GYDLEPMTSA-N
• XLogP: 5.40
• TPSA: 131.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.73
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The IUPAC name of [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate (CID 66946186) is [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate.

What is the SMILES notation for [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The canonical SMILES for [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is CCC(C)CC(=O)Oc1ccc(C[C@H](N)C(=O)O[C@@H](C)C(C)OC(=O)C(C)C(C)C)cc1OC(=O)CC(C)CC.

What is the InChIKey of [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

The InChIKey is VKUDVJJXSZHCFN-GYDLEPMTSA-N. The full InChI is InChI=1S/C31H49NO8/c1-10-19(5)14-28(33)39-26-13-12-24(17-27(26)40-29(34)15-20(6)11-2)16-25(32)31(36)38-23(9)22(8)37-30(35)21(7)18(3)4/h12-13,17-23,25H,10-11,14-16,32H2,1-9H3/t19?,20?,21?,22?,23-,25-/m0/s1.

What are the key properties of [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate?

[4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate has a molecular weight of 563.73 g/mol, XLogP of 5.40, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S)-2-amino-3-[(2S)-3-(2,3-dimethylbutanoyloxy)butan-2-yl]oxy-3-oxopropyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate is sourced from PubChem (CID 66946186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).