(2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid

C25H33F3N2O3 — CID 151073177

About (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid

(2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid (PubChem CID 151073177) has the molecular formula C25H33F3N2O3 and a molecular weight of 466.54 g/mol. Its IUPAC name is (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid
• PubChem CID: 151073177
• Molecular Formula: C25H33F3N2O3
• Molecular Weight: 466.54 g/mol
• Exact Mass: 466.24
• IUPAC Name: (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid
• SMILES: CCO[C@H](C)c1ccc2ccc(/C=C/C(C)(C)[C@@H](N[C@H](C(=O)O)C(C)C)C(F)(F)F)cc2n1
• InChI: InChI=1S/C25H33F3N2O3/c1-7-33-16(4)19-11-10-18-9-8-17(14-20(18)29-19)12-13-24(5,6)23(25(26,27)28)30-21(15(2)3)22(31)32/h8-16,21,23,30H,7H2,1-6H3,(H,31,32)/b13-12+/t16-,21+,23-/m1/s1
• InChIKey: MIOFDAWWZJPRMO-BMYIVVJYSA-N
• XLogP: 6.00
• TPSA: 71.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid (CID 151073177) is (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid is CCO[C@H](C)c1ccc2ccc(/C=C/C(C)(C)[C@@H](N[C@H](C(=O)O)C(C)C)C(F)(F)F)cc2n1.

What is the InChIKey of (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid?

The InChIKey is MIOFDAWWZJPRMO-BMYIVVJYSA-N. The full InChI is InChI=1S/C25H33F3N2O3/c1-7-33-16(4)19-11-10-18-9-8-17(14-20(18)29-19)12-13-24(5,6)23(25(26,27)28)30-21(15(2)3)22(31)32/h8-16,21,23,30H,7H2,1-6H3,(H,31,32)/b13-12+/t16-,21+,23-/m1/s1.

What are the key properties of (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid?

(2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid has a molecular weight of 466.54 g/mol, XLogP of 6.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(E,2R)-5-[2-[(1R)-1-ethoxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 151073177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).