[(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene

C25H32NO6S- — CID 174933622

IUPAC[(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene
SMILESCC(C)(C)OC(=O)CC(C)(C)OC(=O)C[C@](Cc1ccccc1)(NS(=O)[O-])c1ccccc1
InChIInChI=1S/C25H33NO6S/c1-23(2,3)31-21(27)17-24(4,5)32-22(28)18-25(26-33(29)30,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,26H,16-18H2,1-5H3,(H,29,30)/p-1/t25-/m0/s1
InChIKeyAGMJCYIXSDPAAD-VWLOTQADSA-M
MW474.60 g/mol
LogP3.95
Rot. Bonds10

About [(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene

[(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene (PubChem CID 174933622) has the molecular formula C25H32NO6S- and a molecular weight of 474.60 g/mol. Its IUPAC name is [(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene.

Molecular Properties

Compound Name[(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene
PubChem CID174933622
Molecular FormulaC25H32NO6S-
Molecular Weight474.60 g/mol
Exact Mass474.20
IUPAC Name[(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene
SMILESCC(C)(C)OC(=O)CC(C)(C)OC(=O)C[C@](Cc1ccccc1)(NS(=O)[O-])c1ccccc1
InChIInChI=1S/C25H33NO6S/c1-23(2,3)31-21(27)17-24(4,5)32-22(28)18-25(26-33(29)30,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,26H,16-18H2,1-5H3,(H,29,30)/p-1/t25-/m0/s1
InChIKeyAGMJCYIXSDPAAD-VWLOTQADSA-M
XLogP3.95
TPSA104.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-benzyl-3,3-dimethyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 170438591
tert-butyl 3-(benzylamino)propanoate
CID 10776134
[3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene
CID 174576027
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
tert-butyl 3,3-diamino-3-phenylmethoxypropanoate
CID 174431834
(2R)-2-[[2,2-dimethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-phenylbutanoic acid
CID 161095663
tert-butyl 3-amino-4-oxo-4-(2-phenylethylamino)butanoate
CID 14514034
tert-butyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 106706933
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198
tert-butyl 3-hydroxy-4-methyl-3-(2-phenylethyl)pentanoate
CID 54454265
tert-butyl 4-amino-5-(benzylamino)-5-oxopentanoate
CID 67334815
tert-butyl 3-(tert-butylamino)-3-methylbutanoate
CID 173368452

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene?
The IUPAC name of [(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene (CID 174933622) is [(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene.
What is the SMILES notation for [(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene?
The canonical SMILES for [(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene is CC(C)(C)OC(=O)CC(C)(C)OC(=O)C[C@](Cc1ccccc1)(NS(=O)[O-])c1ccccc1.
What is the InChIKey of [(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene?
The InChIKey is AGMJCYIXSDPAAD-VWLOTQADSA-M. The full InChI is InChI=1S/C25H33NO6S/c1-23(2,3)31-21(27)17-24(4,5)32-22(28)18-25(26-33(29)30,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19/h6-15,26H,16-18H2,1-5H3,(H,29,30)/p-1/t25-/m0/s1.
What are the key properties of [(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene?
[(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene has a molecular weight of 474.60 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[2-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutan-2-yl]oxy-4-oxo-2-phenyl-2-(sulfinatoamino)butyl]benzene is sourced from PubChem (CID 174933622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).