(2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid

C21H20Cl2F3NO3 — CID 52918820

About (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid

(2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid (PubChem CID 52918820) has the molecular formula C21H20Cl2F3NO3 and a molecular weight of 462.30 g/mol. Its IUPAC name is (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid
• PubChem CID: 52918820
• Molecular Formula: C21H20Cl2F3NO3
• Molecular Weight: 462.30 g/mol
• Exact Mass: 461.08
• IUPAC Name: (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid
• SMILES: C[C@H]([C@H](C(=O)Nc1cc(C[C@H](C)C(=O)O)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F
• InChI: InChI=1S/C21H20Cl2F3NO3/c1-11(20(29)30)9-13-3-8-16(23)17(10-13)27-19(28)18(12(2)21(24,25)26)14-4-6-15(22)7-5-14/h3-8,10-12,18H,9H2,1-2H3,(H,27,28)(H,29,30)/t11-,12+,18-/m0/s1
• InChIKey: KGRRVTLLKLACFN-IUUKEHGRSA-N
• XLogP: 6.18
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.30
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid?

The IUPAC name of (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid (CID 52918820) is (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid?

The canonical SMILES for (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid is C[C@H]([C@H](C(=O)Nc1cc(C[C@H](C)C(=O)O)ccc1Cl)c1ccc(Cl)cc1)C(F)(F)F.

What is the InChIKey of (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid?

The InChIKey is KGRRVTLLKLACFN-IUUKEHGRSA-N. The full InChI is InChI=1S/C21H20Cl2F3NO3/c1-11(20(29)30)9-13-3-8-16(23)17(10-13)27-19(28)18(12(2)21(24,25)26)14-4-6-15(22)7-5-14/h3-8,10-12,18H,9H2,1-2H3,(H,27,28)(H,29,30)/t11-,12+,18-/m0/s1.

What are the key properties of (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid?

(2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid has a molecular weight of 462.30 g/mol, XLogP of 6.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-chloro-3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 52918820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).