2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride

C34H52FNO9S — CID 160949495

IUPAC2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride
SMILESC.C.C.C.COC(Cc1ccccc1)C(C)=O.COc1ccc(NC(=O)C(Cc2ccccc2)(OC)C(C)=O)c(S(=O)(=O)O)c1.F
InChIInChI=1S/C19H21NO7S.C11H14O2.4CH4.FH/c1-13(21)19(27-3,12-14-7-5-4-6-8-14)18(22)20-16-10-9-15(26-2)11-17(16)28(23,24)25;1-9(12)11(13-2)8-10-6-4-3-5-7-10;;;;;/h4-11H,12H2,1-3H3,(H,20,22)(H,23,24,25);3-7,11H,8H2,1-2H3;4*1H4;1H
InChIKeySVOJHYGGLBTMRH-UHFFFAOYSA-N
MW669.85 g/mol
LogP6.63
Rot. Bonds12

About 2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride

2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride (PubChem CID 160949495) has the molecular formula C34H52FNO9S and a molecular weight of 669.85 g/mol. Its IUPAC name is 2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride.

Molecular Properties

Compound Name2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride
PubChem CID160949495
Molecular FormulaC34H52FNO9S
Molecular Weight669.85 g/mol
Exact Mass669.33
IUPAC Name2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride
SMILESC.C.C.C.COC(Cc1ccccc1)C(C)=O.COc1ccc(NC(=O)C(Cc2ccccc2)(OC)C(C)=O)c(S(=O)(=O)O)c1.F
InChIInChI=1S/C19H21NO7S.C11H14O2.4CH4.FH/c1-13(21)19(27-3,12-14-7-5-4-6-8-14)18(22)20-16-10-9-15(26-2)11-17(16)28(23,24)25;1-9(12)11(13-2)8-10-6-4-3-5-7-10;;;;;/h4-11H,12H2,1-3H3,(H,20,22)(H,23,24,25);3-7,11H,8H2,1-2H3;4*1H4;1H
InChIKeySVOJHYGGLBTMRH-UHFFFAOYSA-N
XLogP6.63
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-methoxy-3-oxobutanoic acid;deuterium monohydride;methane;3-methoxy-4-phenylbutan-2-one
CID 162233546
2-(2,2-dimethylpropanoylamino)-5-methoxybenzenesulfonic acid
CID 121003501
2-[(2-acetyl-3-methoxy-5-phenylpentanoyl)amino]-5-methoxybenzenesulfonic acid;methane;4-methoxy-6-phenylhexan-2-one;hydrofluoride
CID 160771367
2-[(3-benzyl-3-methoxy-4-oxopentanoyl)amino]-2-methylpropane-1-sulfonic acid;3-methoxy-4-phenylbutan-2-one;hydrofluoride
CID 159539764
3-methoxy-4-phenylbutan-2-one;methyl 2-[(4-benzyl-4-methoxy-5-oxohexanoyl)amino]-2-methylpropane-1-sulfonate;hydrofluoride
CID 157174680
N-(4-methoxy-2-methylphenyl)-2,2,3-triphenylpropanamide
CID 100781820
(3S)-3-methoxy-4-[4-[3-(4-phenylphenoxy)propoxy]phenyl]butan-2-one
CID 58822710
(2S)-2-amino-N-(2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 22691240
3-methoxybutan-2-one;3-methoxy-5-methylhexan-2-one;3-methoxy-4-phenylbutan-2-one
CID 159455035
N-(2,4-dimethoxyphenyl)-2,2-diphenylpropanamide
CID 98656477
(2S)-2-[(2,5-dimethoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 9115180
2-methoxy-2-[(3-methoxyphenyl)methyl]propanedioic acid
CID 146282656

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride?
The IUPAC name of 2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride (CID 160949495) is 2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride.
What is the SMILES notation for 2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride?
The canonical SMILES for 2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride is C.C.C.C.COC(Cc1ccccc1)C(C)=O.COc1ccc(NC(=O)C(Cc2ccccc2)(OC)C(C)=O)c(S(=O)(=O)O)c1.F.
What is the InChIKey of 2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride?
The InChIKey is SVOJHYGGLBTMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7S.C11H14O2.4CH4.FH/c1-13(21)19(27-3,12-14-7-5-4-6-8-14)18(22)20-16-10-9-15(26-2)11-17(16)28(23,24)25;1-9(12)11(13-2)8-10-6-4-3-5-7-10;;;;;/h4-11H,12H2,1-3H3,(H,20,22)(H,23,24,25);3-7,11H,8H2,1-2H3;4*1H4;1H.
What are the key properties of 2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride?
2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride has a molecular weight of 669.85 g/mol, XLogP of 6.63, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-2-methoxy-3-oxobutanoyl)amino]-5-methoxybenzenesulfonic acid;methane;3-methoxy-4-phenylbutan-2-one;hydrofluoride is sourced from PubChem (CID 160949495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).