methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid

C66H50F6N6O9 — CID 157180917

About methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid

methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid (PubChem CID 157180917) has the molecular formula C66H50F6N6O9 and a molecular weight of 1185.15 g/mol. Its IUPAC name is methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid.

Molecular Properties

• Compound Name: methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
• PubChem CID: 157180917
• Molecular Formula: C66H50F6N6O9
• Molecular Weight: 1185.15 g/mol
• Exact Mass: 1184.35
• IUPAC Name: methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid
• SMILES: COC(=O)[C@@H](N)c1ccccc1.COC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1
• InChI: InChI=1S/C33H24F3N3O4.C24H15F3N2O3.C9H11NO2/c1-43-32(42)29(21-7-3-2-4-8-21)39-30(40)23-13-17-27-22(19-23)14-18-28(37-27)38-31(41)26-10-6-5-9-25(26)20-11-15-24(16-12-20)33(34,35)36;25-24(26,27)17-9-5-14(6-10-17)18-3-1-2-4-19(18)22(30)29-21-12-8-15-13-16(23(31)32)7-11-20(15)28-21;1-12-9(11)8(10)7-5-3-2-4-6-7/h2-19,29H,1H3,(H,39,40)(H,37,38,41);1-13H,(H,31,32)(H,28,29,30);2-6,8H,10H2,1H3/t29-;;8-/m0.0/s1
• InChIKey: AOODBQLTUWCQOB-VGKDANFZSA-N
• XLogP: 13.55
• TPSA: 229.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1185.15
LogP ≤ 5	13.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?

The IUPAC name of methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid (CID 157180917) is methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid.

What is the SMILES notation for methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?

The canonical SMILES for methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid is COC(=O)[C@@H](N)c1ccccc1.COC(=O)[C@@H](NC(=O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1)c1ccccc1.O=C(O)c1ccc2nc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2c1.

What is the InChIKey of methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?

The InChIKey is AOODBQLTUWCQOB-VGKDANFZSA-N. The full InChI is InChI=1S/C33H24F3N3O4.C24H15F3N2O3.C9H11NO2/c1-43-32(42)29(21-7-3-2-4-8-21)39-30(40)23-13-17-27-22(19-23)14-18-28(37-27)38-31(41)26-10-6-5-9-25(26)20-11-15-24(16-12-20)33(34,35)36;25-24(26,27)17-9-5-14(6-10-17)18-3-1-2-4-19(18)22(30)29-21-12-8-15-13-16(23(31)32)7-11-20(15)28-21;1-12-9(11)8(10)7-5-3-2-4-6-7/h2-19,29H,1H3,(H,39,40)(H,37,38,41);1-13H,(H,31,32)(H,28,29,30);2-6,8H,10H2,1H3/t29-;;8-/m0.0/s1.

What are the key properties of methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid?

methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid has a molecular weight of 1185.15 g/mol, XLogP of 13.55, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-amino-2-phenylacetate;methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate;2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxylic acid is sourced from PubChem (CID 157180917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).