3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid

C21H21ClF3NO3 — CID 58288201

About 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 58288201) has the molecular formula C21H21ClF3NO3 and a molecular weight of 427.85 g/mol. Its IUPAC name is 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid
• PubChem CID: 58288201
• Molecular Formula: C21H21ClF3NO3
• Molecular Weight: 427.85 g/mol
• Exact Mass: 427.12
• IUPAC Name: 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid
• SMILES: Cc1c(CCC(=O)O)cccc1NC(=O)[C@H](c1ccc(Cl)cc1)[C@@H](C)C(F)(F)F
• InChI: InChI=1S/C21H21ClF3NO3/c1-12-14(8-11-18(27)28)4-3-5-17(12)26-20(29)19(13(2)21(23,24)25)15-6-9-16(22)10-7-15/h3-7,9-10,13,19H,8,11H2,1-2H3,(H,26,29)(H,27,28)/t13-,19+/m1/s1
• InChIKey: HQZGLFZTDIYADM-YJYMSZOUSA-N
• XLogP: 5.59
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.85
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid (CID 58288201) is 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid is Cc1c(CCC(=O)O)cccc1NC(=O)[C@H](c1ccc(Cl)cc1)[C@@H](C)C(F)(F)F.

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

The InChIKey is HQZGLFZTDIYADM-YJYMSZOUSA-N. The full InChI is InChI=1S/C21H21ClF3NO3/c1-12-14(8-11-18(27)28)4-3-5-17(12)26-20(29)19(13(2)21(23,24)25)15-6-9-16(22)10-7-15/h3-7,9-10,13,19H,8,11H2,1-2H3,(H,26,29)(H,27,28)/t13-,19+/m1/s1.

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

3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 427.85 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(2S,3R)-2-(4-chlorophenyl)-4,4,4-trifluoro-3-methylbutanoyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 58288201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).