(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid

C21H21F4NO4S — CID 89379434

IUPAC(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid
SMILESCC(C)(F)C[C@H](/N=C(\c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H21F4NO4S/c1-20(2,22)12-17(19(27)28)26-18(21(23,24)25)15-6-4-13(5-7-15)14-8-10-16(11-9-14)31(3,29)30/h4-11,17H,12H2,1-3H3,(H,27,28)/b26-18+/t17-/m0/s1
InChIKeyFJMZMQBDHPKAPG-DXMZOVICSA-N
MW459.46 g/mol
LogP4.70
Rot. Bonds7

About (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid

(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid (PubChem CID 89379434) has the molecular formula C21H21F4NO4S and a molecular weight of 459.46 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid
PubChem CID89379434
Molecular FormulaC21H21F4NO4S
Molecular Weight459.46 g/mol
Exact Mass459.11
IUPAC Name(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid
SMILESCC(C)(F)C[C@H](/N=C(\c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C21H21F4NO4S/c1-20(2,22)12-17(19(27)28)26-18(21(23,24)25)15-6-4-13(5-7-15)14-8-10-16(11-9-14)31(3,29)30/h4-11,17H,12H2,1-3H3,(H,27,28)/b26-18+/t17-/m0/s1
InChIKeyFJMZMQBDHPKAPG-DXMZOVICSA-N
XLogP4.70
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
3,3,3-trifluoro-2-(4-methylsulfonylphenyl)propanoic acid
CID 122174175
ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 25228477
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
bis(N-cyclohexylcyclohexanamine);bis((2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoic acid)
CID 155887667
(2S)-N-but-3-yn-2-yl-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 142603081
4-[4-(4-methylsulfonylphenyl)phenyl]-4-oxobut-2-enoic acid
CID 154033633
3-bromo-2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 57009110
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875
ethyl 4-(4-methylsulfonylphenyl)benzoate
CID 122488161
(4S)-2-fluoro-2-methyl-4-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]dec-8-yn-5-one
CID 157355823
4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide
CID 52652803

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid?
The IUPAC name of (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid (CID 89379434) is (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid?
The canonical SMILES for (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid is CC(C)(F)C[C@H](/N=C(\c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid?
The InChIKey is FJMZMQBDHPKAPG-DXMZOVICSA-N. The full InChI is InChI=1S/C21H21F4NO4S/c1-20(2,22)12-17(19(27)28)26-18(21(23,24)25)15-6-4-13(5-7-15)14-8-10-16(11-9-14)31(3,29)30/h4-11,17H,12H2,1-3H3,(H,27,28)/b26-18+/t17-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid?
(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid has a molecular weight of 459.46 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethylidene]amino]pentanoic acid is sourced from PubChem (CID 89379434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).