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

C23H35NO6 — CID 70463023

IUPAC[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO6/c1-17(2)12-13-20(26)30-16-23(3,4)21(27)22(28)24-14-8-11-19(25)29-15-18-9-6-5-7-10-18/h5-7,9-10,17,21,27H,8,11-16H2,1-4H3,(H,24,28)
InChIKeyFDHWMOCTERHQHQ-UHFFFAOYSA-N
MW421.53 g/mol
LogP2.99
Rot. Bonds13

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

[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate (PubChem CID 70463023) has the molecular formula C23H35NO6 and a molecular weight of 421.53 g/mol. Its IUPAC name is [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate.

Molecular Properties

Compound Name[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate
PubChem CID70463023
Molecular FormulaC23H35NO6
Molecular Weight421.53 g/mol
Exact Mass421.25
IUPAC Name[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate
SMILESCC(C)CCC(=O)OCC(C)(C)C(O)C(=O)NCCCC(=O)OCc1ccccc1
InChIInChI=1S/C23H35NO6/c1-17(2)12-13-20(26)30-16-23(3,4)21(27)22(28)24-14-8-11-19(25)29-15-18-9-6-5-7-10-18/h5-7,9-10,17,21,27H,8,11-16H2,1-4H3,(H,24,28)
InChIKeyFDHWMOCTERHQHQ-UHFFFAOYSA-N
XLogP2.99
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 52.99
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] 4-methylpentanoate with MolForge

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Related Compounds

benzyl 5-hydroxyhexanoate
CID 86132450
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butanoate
CID 169156870
benzyl 6-hydroxy-5-methylheptanoate
CID 163967493
benzyl 3-hydroxy-6-methylheptanoate
CID 10824589
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
benzyl (4S)-4-amino-5-oxo-5-(propylamino)pentanoate
CID 143979155
benzyl 4-amino-5-[(3-hydroxy-1-oxo-1-phenylmethoxybutan-2-yl)amino]-5-oxopentanoate
CID 174940373
benzyl (5S)-5-amino-5-(methylamino)pentanoate
CID 95383649
3-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]propane-1-sulfonic acid
CID 59745169
benzyl 6-(2,6-diaminohexanoylamino)hexanoate
CID 123609901
benzyl 7-hydroxy-8-[(2-hydroxy-8-oxo-8-phenylmethoxyoctyl)-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]octanoate
CID 171814491
benzyl (4S)-4-fluoropentanoate
CID 162416936

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate?
The IUPAC name of [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate (CID 70463023) is [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate.
What is the SMILES notation for [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate?
The canonical SMILES for [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate is CC(C)CCC(=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] 4-methylpentanoate?
The InChIKey is FDHWMOCTERHQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO6/c1-17(2)12-13-20(26)30-16-23(3,4)21(27)22(28)24-14-8-11-19(25)29-15-18-9-6-5-7-10-18/h5-7,9-10,17,21,27H,8,11-16H2,1-4H3,(H,24,28).
What are the key properties of [3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate?
[3-hydroxy-2,2-dimethyl-4-oxo-4-[(4-oxo-4-phenylmethoxybutyl)amino]butyl] 4-methylpentanoate has a molecular weight of 421.53 g/mol, XLogP of 2.99, 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] 4-methylpentanoate is sourced from PubChem (CID 70463023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).