tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid

C145H158F8N8O28 — CID 158176002

About tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid

tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid (PubChem CID 158176002) has the molecular formula C145H158F8N8O28 and a molecular weight of 2612.87 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid
• PubChem CID: 158176002
• Molecular Formula: C145H158F8N8O28
• Molecular Weight: 2612.87 g/mol
• Exact Mass: 2611.11
• IUPAC Name: tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)CC(NC(=O)C1Cc2ccccc2N(C(=O)C(=O)Cc2ccccc2C(C)(C)C)C1)C(O)COc1c(F)c(F)cc(F)c1F.CC(C)(C)OC(=O)C[C@H](N)C(O)COc1c(F)c(F)cc(F)c1F.CC(C)(C)c1ccccc1CC(=O)C(=O)N1CC(C(=O)O)Cc2ccccc21.CC(C)(C)c1ccccc1CC(=O)C(=O)O.COC(=O)C1CNc2ccccc2C1.COC(=O)C1Cc2ccccc2N(C(=O)C(=O)Cc2ccccc2C(C)(C)C)C1.COC(=O)c1cnc2ccccc2c1.O=C(O)c1cnc2ccccc2c1
• InChI: InChI=1S/C38H42F4N2O7.C24H27NO4.C23H25NO4.C15H19F4NO4.C13H16O3.C11H13NO2.C11H9NO2.C10H7NO2/c1-37(2,3)24-13-9-7-11-21(24)16-29(45)36(49)44-19-23(15-22-12-8-10-14-28(22)44)35(48)43-27(18-31(47)51-38(4,5)6)30(46)20-50-34-32(41)25(39)17-26(40)33(34)42;1-24(2,3)19-11-7-5-9-16(19)14-21(26)22(27)25-15-18(23(28)29-4)13-17-10-6-8-12-20(17)25;1-23(2,3)18-10-6-4-8-15(18)13-20(25)21(26)24-14-17(22(27)28)12-16-9-5-7-11-19(16)24;1-15(2,3)24-11(22)5-9(20)10(21)6-23-14-12(18)7(16)4-8(17)13(14)19;1-13(2,3)10-7-5-4-6-9(10)8-11(14)12(15)16;2*1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h7-14,17,23,27,30,46H,15-16,18-20H2,1-6H3,(H,43,48);5-12,18H,13-15H2,1-4H3;4-11,17H,12-14H2,1-3H3,(H,27,28);4,9-10,21H,5-6,20H2,1-3H3;4-7H,8H2,1-3H3,(H,15,16);2-5,9,12H,6-7H2,1H3;2-7H,1H3;1-6H,(H,12,13)/t;;;9-,10?;;;;/m...0..../s1
• InChIKey: FXZUWNJXCSJXFM-ORJNFHPKSA-N
• XLogP: 21.99
• TPSA: 524.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 31
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2612.87
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid?

The IUPAC name of tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid (CID 158176002) is tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid.

What is the SMILES notation for tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid?

The canonical SMILES for tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid is CC(C)(C)OC(=O)CC(NC(=O)C1Cc2ccccc2N(C(=O)C(=O)Cc2ccccc2C(C)(C)C)C1)C(O)COc1c(F)c(F)cc(F)c1F.CC(C)(C)OC(=O)C[C@H](N)C(O)COc1c(F)c(F)cc(F)c1F.CC(C)(C)c1ccccc1CC(=O)C(=O)N1CC(C(=O)O)Cc2ccccc21.CC(C)(C)c1ccccc1CC(=O)C(=O)O.COC(=O)C1CNc2ccccc2C1.COC(=O)C1Cc2ccccc2N(C(=O)C(=O)Cc2ccccc2C(C)(C)C)C1.COC(=O)c1cnc2ccccc2c1.O=C(O)c1cnc2ccccc2c1.

What is the InChIKey of tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid?

The InChIKey is FXZUWNJXCSJXFM-ORJNFHPKSA-N. The full InChI is InChI=1S/C38H42F4N2O7.C24H27NO4.C23H25NO4.C15H19F4NO4.C13H16O3.C11H13NO2.C11H9NO2.C10H7NO2/c1-37(2,3)24-13-9-7-11-21(24)16-29(45)36(49)44-19-23(15-22-12-8-10-14-28(22)44)35(48)43-27(18-31(47)51-38(4,5)6)30(46)20-50-34-32(41)25(39)17-26(40)33(34)42;1-24(2,3)19-11-7-5-9-16(19)14-21(26)22(27)25-15-18(23(28)29-4)13-17-10-6-8-12-20(17)25;1-23(2,3)18-10-6-4-8-15(18)13-20(25)21(26)24-14-17(22(27)28)12-16-9-5-7-11-19(16)24;1-15(2,3)24-11(22)5-9(20)10(21)6-23-14-12(18)7(16)4-8(17)13(14)19;1-13(2,3)10-7-5-4-6-9(10)8-11(14)12(15)16;2*1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;12-10(13)8-5-7-3-1-2-4-9(7)11-6-8/h7-14,17,23,27,30,46H,15-16,18-20H2,1-6H3,(H,43,48);5-12,18H,13-15H2,1-4H3;4-11,17H,12-14H2,1-3H3,(H,27,28);4,9-10,21H,5-6,20H2,1-3H3;4-7H,8H2,1-3H3,(H,15,16);2-5,9,12H,6-7H2,1H3;2-7H,1H3;1-6H,(H,12,13)/t;;;9-,10?;;;;/m...0..../s1.

What are the key properties of tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid?

tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid has a molecular weight of 2612.87 g/mol, XLogP of 21.99, 31 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-amino-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;tert-butyl (3S)-3-[[1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carbonyl]amino]-4-hydroxy-5-(2,3,5,6-tetrafluorophenoxy)pentanoate;3-(2-tert-butylphenyl)-2-oxopropanoic acid;1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid;methyl 1-[3-(2-tert-butylphenyl)-2-oxopropanoyl]-3,4-dihydro-2H-quinoline-3-carboxylate;methyl quinoline-3-carboxylate;methyl 1,2,3,4-tetrahydroquinoline-3-carboxylate;quinoline-3-carboxylic acid is sourced from PubChem (CID 158176002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).