butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate

C33H38N2O8 — CID 139687090

About butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate

butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate (PubChem CID 139687090) has the molecular formula C33H38N2O8 and a molecular weight of 590.67 g/mol. Its IUPAC name is butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate.

Molecular Properties

• Compound Name: butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate
• PubChem CID: 139687090
• Molecular Formula: C33H38N2O8
• Molecular Weight: 590.67 g/mol
• Exact Mass: 590.26
• IUPAC Name: butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate
• SMILES: CCCCOC(=O)c1cc(OC(=O)C(C)(C)C)ccc1CC(N)C(=O)Oc1ccccc1C(O)(C(N)=O)c1ccccc1
• InChI: InChI=1S/C33H38N2O8/c1-5-6-18-41-28(36)24-20-23(42-31(39)32(2,3)4)17-16-21(24)19-26(34)29(37)43-27-15-11-10-14-25(27)33(40,30(35)38)22-12-8-7-9-13-22/h7-17,20,26,40H,5-6,18-19,34H2,1-4H3,(H2,35,38)
• InChIKey: QSZVTYKEZCXUSD-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 168.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.67
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
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 butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate?

The IUPAC name of butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate (CID 139687090) is butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate.

What is the SMILES notation for butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate?

The canonical SMILES for butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate is CCCCOC(=O)c1cc(OC(=O)C(C)(C)C)ccc1CC(N)C(=O)Oc1ccccc1C(O)(C(N)=O)c1ccccc1.

What is the InChIKey of butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate?

The InChIKey is QSZVTYKEZCXUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O8/c1-5-6-18-41-28(36)24-20-23(42-31(39)32(2,3)4)17-16-21(24)19-26(34)29(37)43-27-15-11-10-14-25(27)33(40,30(35)38)22-12-8-7-9-13-22/h7-17,20,26,40H,5-6,18-19,34H2,1-4H3,(H2,35,38).

What are the key properties of butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate?

butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate has a molecular weight of 590.67 g/mol, XLogP of 3.79, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[2-amino-3-[2-(2-amino-1-hydroxy-2-oxo-1-phenylethyl)phenoxy]-3-oxopropyl]-5-(2,2-dimethylpropanoyloxy)benzoate is sourced from PubChem (CID 139687090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).