[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate

C22H33NO6 — CID 13367355

IUPAC[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate
SMILESCCCCC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO6/c1-4-5-12-19(25)29-16-22(2,3)20(26)21(27)23-14-9-13-18(24)28-15-17-10-7-6-8-11-17/h6-8,10-11,20,26H,4-5,9,12-16H2,1-3H3,(H,23,27)
InChIKeyGYLJHTIOSIHVJC-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.75
Rot. Bonds13

About [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate

[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate (PubChem CID 13367355) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate
PubChem CID13367355
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate
SMILESCCCCC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C22H33NO6/c1-4-5-12-19(25)29-16-22(2,3)20(26)21(27)23-14-9-13-18(24)28-15-17-10-7-6-8-11-17/h6-8,10-11,20,26H,4-5,9,12-16H2,1-3H3,(H,23,27)
InChIKeyGYLJHTIOSIHVJC-UHFFFAOYSA-N
XLogP2.75
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate?
The IUPAC name of [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate (CID 13367355) is [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate.
What is the SMILES notation for [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate?
The canonical SMILES for [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate is CCCCC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1.
What is the InChIKey of [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate?
The InChIKey is GYLJHTIOSIHVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO6/c1-4-5-12-19(25)29-16-22(2,3)20(26)21(27)23-14-9-13-18(24)28-15-17-10-7-6-8-11-17/h6-8,10-11,20,26H,4-5,9,12-16H2,1-3H3,(H,23,27).
What are the key properties of [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate?
[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate has a molecular weight of 407.51 g/mol, XLogP of 2.75, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] pentanoate is sourced from PubChem (CID 13367355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).