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

C25H31F3N2O4 — CID 129106947

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

2-[[(E,2R)-5-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid (PubChem CID 129106947) has the molecular formula C25H31F3N2O4 and a molecular weight of 480.53 g/mol. Its IUPAC name is 2-[[(E,2R)-5-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(E,2R)-5-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid
• PubChem CID: 129106947
• Molecular Formula: C25H31F3N2O4
• Molecular Weight: 480.53 g/mol
• Exact Mass: 480.22
• IUPAC Name: 2-[[(E,2R)-5-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid
• SMILES: CC(=O)O[C@H](C)c1ccc2ccc(/C=C/C(C)(C)[C@@H](NC(C(=O)O)C(C)C)C(F)(F)F)cc2n1
• InChI: InChI=1S/C25H31F3N2O4/c1-14(2)21(22(32)33)30-23(25(26,27)28)24(5,6)12-11-17-7-8-18-9-10-19(29-20(18)13-17)15(3)34-16(4)31/h7-15,21,23,30H,1-6H3,(H,32,33)/b12-11+/t15-,21?,23-/m1/s1
• InChIKey: NMTUASOCQSONDT-KFBXRVLYSA-N
• XLogP: 5.53
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.53
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(E,2R)-5-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid (CID 129106947) is 2-[[(E,2R)-5-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid.

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

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

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

The InChIKey is NMTUASOCQSONDT-KFBXRVLYSA-N. The full InChI is InChI=1S/C25H31F3N2O4/c1-14(2)21(22(32)33)30-23(25(26,27)28)24(5,6)12-11-17-7-8-18-9-10-19(29-20(18)13-17)15(3)34-16(4)31/h7-15,21,23,30H,1-6H3,(H,32,33)/b12-11+/t15-,21?,23-/m1/s1.

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

2-[[(E,2R)-5-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid has a molecular weight of 480.53 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E,2R)-5-[2-[(1R)-1-acetyloxyethyl]quinolin-7-yl]-1,1,1-trifluoro-3,3-dimethylpent-4-en-2-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 129106947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).