4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid

C26H40FNO6 — CID 171508639

IUPAC4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)CC(C)(C(=O)OCC(O)CN(Cc1ccccc1F)C(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C26H40FNO6/c1-24(2,3)17-26(7,25(4,5)6)23(33)34-16-19(29)15-28(21(30)12-13-22(31)32)14-18-10-8-9-11-20(18)27/h8-11,19,29H,12-17H2,1-7H3,(H,31,32)
InChIKeyRHZFUJPCBOPWEU-UHFFFAOYSA-N
MW481.61 g/mol
LogP4.41
Rot. Bonds11

About 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid

4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid (PubChem CID 171508639) has the molecular formula C26H40FNO6 and a molecular weight of 481.61 g/mol. Its IUPAC name is 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid
PubChem CID171508639
Molecular FormulaC26H40FNO6
Molecular Weight481.61 g/mol
Exact Mass481.28
IUPAC Name4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid
SMILESCC(C)(C)CC(C)(C(=O)OCC(O)CN(Cc1ccccc1F)C(=O)CCC(=O)O)C(C)(C)C
InChIInChI=1S/C26H40FNO6/c1-24(2,3)17-26(7,25(4,5)6)23(33)34-16-19(29)15-28(21(30)12-13-22(31)32)14-18-10-8-9-11-20(18)27/h8-11,19,29H,12-17H2,1-7H3,(H,31,32)
InChIKeyRHZFUJPCBOPWEU-UHFFFAOYSA-N
XLogP4.41
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.61
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[(2,4-Difluorobenzyl)(2-methoxyethyl)amino]-2-hydroxypropyl butyrate
CID 24713208
[3-[(4-Fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-hydroxypropyl] 2,2-dimethylpropanoate
CID 18933325
[3-(2,2-Dimethylpropanoyloxy)-2-hydroxypropyl]-[(4-fluorophenyl)methyl]carbamic acid
CID 53945294
[3-(2,2-Dimethylpropanoyloxy)-2-methoxypropyl]-[(4-fluorophenyl)methyl]carbamic acid
CID 54049007
4-[[3-(2,2-Dimethylbutanoyloxy)-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid
CID 178479953
1-Benzyl-2-hydroxy-5-oxopyrrolidin-3-yl acetate
CID 10586687
3-[(2-Fluorobenzyl)(3-methoxypropyl)amino]-2-hydroxypropyl butyrate
CID 42682181
[3-[(2-Fluorophenyl)methyl-(3-methylbutyl)amino]-2-hydroxypropyl] butanoate
CID 42682196
[3-[(4-Fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 42836950
[3-[(2-Fluorophenyl)methyl-(2-methoxyethyl)amino]-2-hydroxypropyl] butanoate
CID 42836972
[3-[(2,4-Difluorophenyl)methyl-(3-methoxypropyl)amino]-2-hydroxypropyl] butanoate
CID 42837090
[3-[(2,4-Difluorophenyl)methyl-propylamino]-2-hydroxypropyl] butanoate
CID 42837093

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid (CID 171508639) is 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid is CC(C)(C)CC(C)(C(=O)OCC(O)CN(Cc1ccccc1F)C(=O)CCC(=O)O)C(C)(C)C.
What is the InChIKey of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid?
The InChIKey is RHZFUJPCBOPWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40FNO6/c1-24(2,3)17-26(7,25(4,5)6)23(33)34-16-19(29)15-28(21(30)12-13-22(31)32)14-18-10-8-9-11-20(18)27/h8-11,19,29H,12-17H2,1-7H3,(H,31,32).
What are the key properties of 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid?
4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid has a molecular weight of 481.61 g/mol, XLogP of 4.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxy-2-hydroxypropyl]-[(2-fluorophenyl)methyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 171508639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).