3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride

C30H44FNO8S — CID 157174680

IUPAC3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride
SMILESCOC(CCC(=O)NC(C)(C)CS(=O)(=O)OC)(Cc1ccccc1)C(C)=O.COC(Cc1ccccc1)C(C)=O.F
InChIInChI=1S/C19H29NO6S.C11H14O2.FH/c1-15(21)19(25-4,13-16-9-7-6-8-10-16)12-11-17(22)20-18(2,3)14-27(23,24)26-5;1-9(12)11(13-2)8-10-6-4-3-5-7-10;/h6-10H,11-14H2,1-5H3,(H,20,22);3-7,11H,8H2,1-2H3;1H
InChIKeyANWGJEVOUOXYKA-UHFFFAOYSA-N
MW597.75 g/mol
LogP3.84
Rot. Bonds15

About 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride

3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride (PubChem CID 157174680) has the molecular formula C30H44FNO8S and a molecular weight of 597.75 g/mol. Its IUPAC name is 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride.

Molecular Properties

Compound Name3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride
PubChem CID157174680
Molecular FormulaC30H44FNO8S
Molecular Weight597.75 g/mol
Exact Mass597.28
IUPAC Name3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride
SMILESCOC(CCC(=O)NC(C)(C)CS(=O)(=O)OC)(Cc1ccccc1)C(C)=O.COC(Cc1ccccc1)C(C)=O.F
InChIInChI=1S/C19H29NO6S.C11H14O2.FH/c1-15(21)19(25-4,13-16-9-7-6-8-10-16)12-11-17(22)20-18(2,3)14-27(23,24)26-5;1-9(12)11(13-2)8-10-6-4-3-5-7-10;/h6-10H,11-14H2,1-5H3,(H,20,22);3-7,11H,8H2,1-2H3;1H
InChIKeyANWGJEVOUOXYKA-UHFFFAOYSA-N
XLogP3.84
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.75
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride with MolForge

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Related Compounds

2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride
CID 159539764
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
3-methoxybutan-2-one;3-methoxy-5-methylhexan-2-one;3-methoxy-4-phenylbutan-2-one
CID 159455035
2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride
CID 160949495
(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
N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]-2-methylpropanamide;3-methylbutan-2-one
CID 158654008
N-(1-amino-2-methylpropan-2-yl)-3-benzyl-4-phenylbutanamide
CID 119523708
methyl (2S)-2-[tert-butyl(diphenyl)silyl]oxy-3-phenylpropanoate
CID 11742789
2-chloro-N-(2-methyl-1-phenylpropan-2-yl)acetamide
CID 2784737

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride?
The IUPAC name of 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride (CID 157174680) is 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride.
What is the SMILES notation for 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride?
The canonical SMILES for 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride is COC(CCC(=O)NC(C)(C)CS(=O)(=O)OC)(Cc1ccccc1)C(C)=O.COC(Cc1ccccc1)C(C)=O.F.
What is the InChIKey of 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride?
The InChIKey is ANWGJEVOUOXYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO6S.C11H14O2.FH/c1-15(21)19(25-4,13-16-9-7-6-8-10-16)12-11-17(22)20-18(2,3)14-27(23,24)26-5;1-9(12)11(13-2)8-10-6-4-3-5-7-10;/h6-10H,11-14H2,1-5H3,(H,20,22);3-7,11H,8H2,1-2H3;1H.
What are the key properties of 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride?
3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride has a molecular weight of 597.75 g/mol, XLogP of 3.84, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride is sourced from PubChem (CID 157174680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).