butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate

C29H43NO4 — CID 140958039

IUPACbutyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate
SMILESCCCCOC(=O)C(CC(C)c1ccccc1)ON(C(c1ccccc1)C(C)C)C(C)(C)CO
InChIInChI=1S/C29H43NO4/c1-7-8-19-33-28(32)26(20-23(4)24-15-11-9-12-16-24)34-30(29(5,6)21-31)27(22(2)3)25-17-13-10-14-18-25/h9-18,22-23,26-27,31H,7-8,19-21H2,1-6H3
InChIKeyZRVNBKLMEOMQTD-UHFFFAOYSA-N
MW469.67 g/mol
LogP6.29
Rot. Bonds14

About butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate

butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate (PubChem CID 140958039) has the molecular formula C29H43NO4 and a molecular weight of 469.67 g/mol. Its IUPAC name is butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate.

Molecular Properties

Compound Namebutyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate
PubChem CID140958039
Molecular FormulaC29H43NO4
Molecular Weight469.67 g/mol
Exact Mass469.32
IUPAC Namebutyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate
SMILESCCCCOC(=O)C(CC(C)c1ccccc1)ON(C(c1ccccc1)C(C)C)C(C)(C)CO
InChIInChI=1S/C29H43NO4/c1-7-8-19-33-28(32)26(20-23(4)24-15-11-9-12-16-24)34-30(29(5,6)21-31)27(22(2)3)25-17-13-10-14-18-25/h9-18,22-23,26-27,31H,7-8,19-21H2,1-6H3
InChIKeyZRVNBKLMEOMQTD-UHFFFAOYSA-N
XLogP6.29
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.67
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate?
The IUPAC name of butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate (CID 140958039) is butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate.
What is the SMILES notation for butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate?
The canonical SMILES for butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate is CCCCOC(=O)C(CC(C)c1ccccc1)ON(C(c1ccccc1)C(C)C)C(C)(C)CO.
What is the InChIKey of butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate?
The InChIKey is ZRVNBKLMEOMQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO4/c1-7-8-19-33-28(32)26(20-23(4)24-15-11-9-12-16-24)34-30(29(5,6)21-31)27(22(2)3)25-17-13-10-14-18-25/h9-18,22-23,26-27,31H,7-8,19-21H2,1-6H3.
What are the key properties of butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate?
butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate has a molecular weight of 469.67 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate is sourced from PubChem (CID 140958039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).