methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

C25H26FNO5S — CID 141119805

IUPACmethyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3F)cc2)cc1)C(C)C
InChIInChI=1S/C25H26FNO5S/c1-17(2)24(25(28)31-3)27-33(29,30)22-14-10-19(11-15-22)18-8-12-21(13-9-18)32-16-20-6-4-5-7-23(20)26/h4-15,17,24,27H,16H2,1-3H3/t24-/m1/s1
InChIKeyLPTUQASAKHJSGM-XMMPIXPASA-N
MW471.55 g/mol
LogP4.55
Rot. Bonds9

About methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate

methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (PubChem CID 141119805) has the molecular formula C25H26FNO5S and a molecular weight of 471.55 g/mol. Its IUPAC name is methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
PubChem CID141119805
Molecular FormulaC25H26FNO5S
Molecular Weight471.55 g/mol
Exact Mass471.15
IUPAC Namemethyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3F)cc2)cc1)C(C)C
InChIInChI=1S/C25H26FNO5S/c1-17(2)24(25(28)31-3)27-33(29,30)22-14-10-19(11-15-22)18-8-12-21(13-9-18)32-16-20-6-4-5-7-23(20)26/h4-15,17,24,27H,16H2,1-3H3/t24-/m1/s1
InChIKeyLPTUQASAKHJSGM-XMMPIXPASA-N
XLogP4.55
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate with MolForge

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Related Compounds

methyl 3-methyl-2-[(4-phenylphenyl)sulfonylamino]butanoate
CID 3854139
(2,3-difluorophenyl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 24523961
methyl 2-[(4-but-2-ynoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 54394859
(2R)-3-methyl-2-[[4-[4-(pyridin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoic acid
CID 57390232
methyl 2-[(2,6-difluorophenyl)sulfonylamino]-3-methylbutanoate
CID 25039001
3-methyl-2-[[4-[4-[[4-(2-methylpropanoyl)phenoxy]methyl]phenyl]phenyl]sulfonylamino]butanoic acid
CID 68982188
tert-butyl 3-methyl-2-[[4-[4-(quinolin-2-ylmethoxy)phenyl]phenyl]sulfonylamino]butanoate
CID 67110207
methyl 3-[4-[(2-fluorophenyl)methoxy]phenyl]-2,3-dihydroxypropanoate
CID 171865239
(2R)-2-[[2-fluoro-4-[4-(naphthalen-2-ylmethoxy)phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 58959628
(2R)-3-methyl-2-[[4-(4-phenylphenyl)phenyl]sulfonylamino]butanoic acid
CID 71347191
methyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)sulfamoyl]benzoate
CID 17411637
methyl 4-[[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]sulfamoyl]benzoate
CID 40855028

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate (CID 141119805) is methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is COC(=O)[C@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3F)cc2)cc1)C(C)C.
What is the InChIKey of methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
The InChIKey is LPTUQASAKHJSGM-XMMPIXPASA-N. The full InChI is InChI=1S/C25H26FNO5S/c1-17(2)24(25(28)31-3)27-33(29,30)22-14-10-19(11-15-22)18-8-12-21(13-9-18)32-16-20-6-4-5-7-23(20)26/h4-15,17,24,27H,16H2,1-3H3/t24-/m1/s1.
What are the key properties of methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate?
methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate has a molecular weight of 471.55 g/mol, XLogP of 4.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[4-[4-[(2-fluorophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 141119805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).