(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
SMILESCC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H](C(F)(F)F)N[C@@H](CC(C)(C)F)C(=O)O
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
MW397.40 g/mol
LogP3.10
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 397.40 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 Weight397.40 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
SMILESCC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H](C(F)(F)F)N[C@@H](CC(C)(C)F)C(=O)O
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
XLogP3.10
TPSA49.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity507

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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 CC1=CC=C(C=C1)C2=CC=C(C=C2)[C@@H](C(F)(F)F)N[C@@H](CC(C)(C)F)C(=O)O.
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 397.40 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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).