(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid

C25H24F3NO5S — CID 57390234

IUPAC(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24F3NO5S/c1-16(2)23(24(30)31)29-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)34-15-19-5-3-4-6-22(19)25(26,27)28/h3-14,16,23,29H,15H2,1-2H3,(H,30,31)/t23-/m1/s1
InChIKeyBKXKRQGSEIULQV-HSZRJFAPSA-N
MW507.53 g/mol
LogP5.34
Rot. Bonds9

About (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid

(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 57390234) has the molecular formula C25H24F3NO5S and a molecular weight of 507.53 g/mol. Its IUPAC name is (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID57390234
Molecular FormulaC25H24F3NO5S
Molecular Weight507.53 g/mol
Exact Mass507.13
IUPAC Name(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C25H24F3NO5S/c1-16(2)23(24(30)31)29-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)34-15-19-5-3-4-6-22(19)25(26,27)28/h3-14,16,23,29H,15H2,1-2H3,(H,30,31)/t23-/m1/s1
InChIKeyBKXKRQGSEIULQV-HSZRJFAPSA-N
XLogP5.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.53
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid with MolForge

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Related Compounds

N-({4'-[(4-Isobutyrylphenoxy)methyl]biphenyl-4-Yl}sulfonyl)-D-Valine
CID 11691964
R-2-{[4'-Methoxy-(1,1'-Biphenyl)-4-Yl]-Sulfonyl}-Amino-6-Methoxy-Hex-4-Ynoic Acid
CID 446165
(2R)-2-[[4-[4-[(3-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57395461
Diphenyl Ether Sulfonamide 10
CID 9887536
(3S)-3-({2-[4-(butan-2-yl)phenoxy]benzene}sulfonamido)-4-oxobutanoic acid
CID 23645973
N-[(6-butoxynaphthalen-2-yl)sulfonyl]-D-glutamic acid
CID 16122580
N-[(6-butoxynaphthalen-2-yl)sulfonyl]-L-glutamic acid
CID 16122581
(2R)-2-[[4-[4-[(4-cyanophenyl)methoxy]phenyl]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 57393746
6-Methoxy-2-(4''-methoxy-biphenyl-4-sulfonylamino)-hex-4-ynoic acid
CID 4478236
(R)-(4-Hydroxy-cyclohexyl)-(4''-methoxy-biphenyl-4-sulfonylamino)-acetic acid
CID 9823395
2-(4''-Methoxy-biphenyl-4-sulfonylamino)-5-phenyl-pent-4-ynoic acid
CID 9889190
2-(4''-Methoxy-biphenyl-4-sulfonylamino)-6-morpholin-4-yl-hex-4-ynoic acid
CID 10504081

Frequently Asked Questions

What is the IUPAC name of (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid (CID 57390234) is (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCc3ccccc3C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is BKXKRQGSEIULQV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24F3NO5S/c1-16(2)23(24(30)31)29-35(32,33)21-13-9-18(10-14-21)17-7-11-20(12-8-17)34-15-19-5-3-4-6-22(19)25(26,27)28/h3-14,16,23,29H,15H2,1-2H3,(H,30,31)/t23-/m1/s1.
What are the key properties of (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid?
(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 507.53 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)phenyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 57390234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).