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

C18H18F3NO4S — CID 10668745

IUPAC(2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C18H18F3NO4S/c1-11(2)16(17(23)24)22-27(25,26)15-9-5-13(6-10-15)12-3-7-14(8-4-12)18(19,20)21/h3-11,16,22H,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyHXNNABWLGZRTMD-INIZCTEOSA-N
MW401.41 g/mol
LogP3.76
Rot. Bonds6

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

(2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid (PubChem CID 10668745) has the molecular formula C18H18F3NO4S and a molecular weight of 401.41 g/mol. Its IUPAC name is (2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid
PubChem CID10668745
Molecular FormulaC18H18F3NO4S
Molecular Weight401.41 g/mol
Exact Mass401.09
IUPAC Name(2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid
SMILESCC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C18H18F3NO4S/c1-11(2)16(17(23)24)22-27(25,26)15-9-5-13(6-10-15)12-3-7-14(8-4-12)18(19,20)21/h3-11,16,22H,1-2H3,(H,23,24)/t16-/m0/s1
InChIKeyHXNNABWLGZRTMD-INIZCTEOSA-N
XLogP3.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid?
The IUPAC name of (2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid (CID 10668745) is (2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid is CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid?
The InChIKey is HXNNABWLGZRTMD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H18F3NO4S/c1-11(2)16(17(23)24)22-27(25,26)15-9-5-13(6-10-15)12-3-7-14(8-4-12)18(19,20)21/h3-11,16,22H,1-2H3,(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid?
(2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid has a molecular weight of 401.41 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylamino]butanoic acid is sourced from PubChem (CID 10668745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).