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

C21H23F4NO2 — CID 118940444

IUPAC(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
SMILESCc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F4NO2/c1-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(21(23,24)25)26-17(19(27)28)12-20(2,3)22/h4-11,17-18,26H,12H2,1-3H3,(H,27,28)/t17-,18-/m0/s1
InChIKeyICOHSEHZGDKCFK-ROUUACIJSA-N
MW397.41 g/mol
LogP5.45
Rot. Bonds7

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

(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid (PubChem CID 118940444) has the molecular formula C21H23F4NO2 and a molecular weight of 397.41 g/mol. Its IUPAC name is (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
PubChem CID118940444
Molecular FormulaC21H23F4NO2
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid
SMILESCc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F4NO2/c1-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(21(23,24)25)26-17(19(27)28)12-20(2,3)22/h4-11,17-18,26H,12H2,1-3H3,(H,27,28)/t17-,18-/m0/s1
InChIKeyICOHSEHZGDKCFK-ROUUACIJSA-N
XLogP5.45
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.41
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]amino]-4-fluoro-4-methylpentanoic acid
CID 57446948
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-[4-(1-oxidopyridin-1-ium-4-yl)phenyl]phenyl]ethyl]amino]pentanoic acid
CID 68777602
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
potassium (2S)-4-fluoro-4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoate
CID 69351071
ethyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 25228477
2-[[(1S)-2,2,2-trifluoro-1-phenylethyl]amino]butanoic acid
CID 122592350
methyl (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanoate
CID 70280656
(2S)-4-fluoro-4-methyl-2-[[(1S)-1-phenylethyl]amino]pentanoic acid
CID 163478461
(2S)-4-fluoro-4-methyl-2-[[2,2,2-trifluoro-1-[3-fluoro-4-(5-fluoro-2-hydroxyphenyl)phenyl]ethyl]amino]pentanoic acid
CID 172792832
4-methyl-2-[(2,2,2-trifluoro-1-phenylethyl)amino]pentanoic acid
CID 76540409
(2S)-N-(cyanomethyl)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
CID 52942931
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733

Frequently Asked Questions

What is the IUPAC name of (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid?
The IUPAC name of (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid (CID 118940444) is (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid?
The canonical SMILES for (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid is Cc1ccc(-c2ccc([C@H](N[C@@H](CC(C)(C)F)C(=O)O)C(F)(F)F)cc2)cc1.
What is the InChIKey of (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid?
The InChIKey is ICOHSEHZGDKCFK-ROUUACIJSA-N. The full InChI is InChI=1S/C21H23F4NO2/c1-13-4-6-14(7-5-13)15-8-10-16(11-9-15)18(21(23,24)25)26-17(19(27)28)12-20(2,3)22/h4-11,17-18,26H,12H2,1-3H3,(H,27,28)/t17-,18-/m0/s1.
What are the key properties of (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid?
(2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid has a molecular weight of 397.41 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-fluoro-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylphenyl)phenyl]ethyl]amino]pentanoic acid is sourced from PubChem (CID 118940444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).