2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride

C28H40FNO8S — CID 159539764

IUPAC2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride
SMILESCOC(CC(=O)NC(C)(C)CS(=O)(=O)O)(Cc1ccccc1)C(C)=O.COC(Cc1ccccc1)C(C)=O.F
InChIInChI=1S/C17H25NO6S.C11H14O2.FH/c1-13(19)17(24-4,10-14-8-6-5-7-9-14)11-15(20)18-16(2,3)12-25(21,22)23;1-9(12)11(13-2)8-10-6-4-3-5-7-10;/h5-9H,10-12H2,1-4H3,(H,18,20)(H,21,22,23);3-7,11H,8H2,1-2H3;1H
InChIKeyMEAYGYFGSCVYMA-UHFFFAOYSA-N
MW569.69 g/mol
LogP3.36
Rot. Bonds13

About 2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride

2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride (PubChem CID 159539764) has the molecular formula C28H40FNO8S and a molecular weight of 569.69 g/mol. Its IUPAC name is 2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride.

Molecular Properties

Compound Name2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride
PubChem CID159539764
Molecular FormulaC28H40FNO8S
Molecular Weight569.69 g/mol
Exact Mass569.25
IUPAC Name2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride
SMILESCOC(CC(=O)NC(C)(C)CS(=O)(=O)O)(Cc1ccccc1)C(C)=O.COC(Cc1ccccc1)C(C)=O.F
InChIInChI=1S/C17H25NO6S.C11H14O2.FH/c1-13(19)17(24-4,10-14-8-6-5-7-9-14)11-15(20)18-16(2,3)12-25(21,22)23;1-9(12)11(13-2)8-10-6-4-3-5-7-10;/h5-9H,10-12H2,1-4H3,(H,18,20)(H,21,22,23);3-7,11H,8H2,1-2H3;1H
InChIKeyMEAYGYFGSCVYMA-UHFFFAOYSA-N
XLogP3.36
TPSA136.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.69
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride
CID 157174680
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one
CID 162233546
2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride
CID 160949495
3-methoxybutan-2-one;3-methoxy-5-methylhexan-2-one;3-methoxy-4-phenylbutan-2-one
CID 159455035
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
2-methoxy-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 84570069
2-methoxy-3-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 102395814
2-chloro-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 2784737
2-methoxy-3-phenylpropanethioic S-acid
CID 154225885
3-aminooxy-4-phenylbutan-2-one
CID 177137013
ethane;(3-oxo-1-phenylbutan-2-yl) acetate
CID 143592709

Frequently Asked Questions

What is the IUPAC name of 2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride?
The IUPAC name of 2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride (CID 159539764) is 2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride.
What is the SMILES notation for 2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride?
The canonical SMILES for 2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride is COC(CC(=O)NC(C)(C)CS(=O)(=O)O)(Cc1ccccc1)C(C)=O.COC(Cc1ccccc1)C(C)=O.F.
What is the InChIKey of 2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride?
The InChIKey is MEAYGYFGSCVYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO6S.C11H14O2.FH/c1-13(19)17(24-4,10-14-8-6-5-7-9-14)11-15(20)18-16(2,3)12-25(21,22)23;1-9(12)11(13-2)8-10-6-4-3-5-7-10;/h5-9H,10-12H2,1-4H3,(H,18,20)(H,21,22,23);3-7,11H,8H2,1-2H3;1H.
What are the key properties of 2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride?
2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride has a molecular weight of 569.69 g/mol, XLogP of 3.36, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride is sourced from PubChem (CID 159539764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).