3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid

C112H108ClF9N6O15 — CID 158271158

IUPAC3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCCOc1ccc2cc(C(CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2n1.CCCCOc1ccc2cc(C(Cc3ccccc3)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1.COc1ccc2cc(C(Cc3ccc(Cl)cc3)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1.O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)c2ccc3nc(C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C32H33NO4.C29H26ClNO4.C27H29F3N2O4.C24H20F6N2O3/c1-2-3-19-37-29-16-15-26-21-28(14-13-27(26)22-29)30(20-23-7-5-4-6-8-23)24-9-11-25(12-10-24)32(36)33-18-17-31(34)35;1-35-26-13-10-22-17-24(9-8-23(22)18-26)27(16-19-2-11-25(30)12-3-19)20-4-6-21(7-5-20)29(34)31-15-14-28(32)33;1-2-3-16-36-24-11-9-21-17-20(8-10-23(21)32-24)22(12-14-27(28,29)30)18-4-6-19(7-5-18)26(35)31-15-13-25(33)34;25-23(26,27)11-9-18(14-1-3-15(4-2-14)22(35)31-12-10-21(33)34)16-5-7-19-17(13-16)6-8-20(32-19)24(28,29)30/h4-16,21-22,30H,2-3,17-20H2,1H3,(H,33,36)(H,34,35);2-13,17-18,27H,14-16H2,1H3,(H,31,34)(H,32,33);4-11,17,22H,2-3,12-16H2,1H3,(H,31,35)(H,33,34);1-8,13,18H,9-12H2,(H,31,35)(H,33,34)
InChIKeyGJAWARBDQQUVFH-UHFFFAOYSA-N
MW1984.56 g/mol
LogP24.70
Rot. Bonds41

About 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid

3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid (PubChem CID 158271158) has the molecular formula C112H108ClF9N6O15 and a molecular weight of 1984.56 g/mol. Its IUPAC name is 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid
PubChem CID158271158
Molecular FormulaC112H108ClF9N6O15
Molecular Weight1984.56 g/mol
Exact Mass1982.74
IUPAC Name3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid
SMILESCCCCOc1ccc2cc(C(CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2n1.CCCCOc1ccc2cc(C(Cc3ccccc3)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1.COc1ccc2cc(C(Cc3ccc(Cl)cc3)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1.O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)c2ccc3nc(C(F)(F)F)ccc3c2)cc1
InChIInChI=1S/C32H33NO4.C29H26ClNO4.C27H29F3N2O4.C24H20F6N2O3/c1-2-3-19-37-29-16-15-26-21-28(14-13-27(26)22-29)30(20-23-7-5-4-6-8-23)24-9-11-25(12-10-24)32(36)33-18-17-31(34)35;1-35-26-13-10-22-17-24(9-8-23(22)18-26)27(16-19-2-11-25(30)12-3-19)20-4-6-21(7-5-20)29(34)31-15-14-28(32)33;1-2-3-16-36-24-11-9-21-17-20(8-10-23(21)32-24)22(12-14-27(28,29)30)18-4-6-19(7-5-18)26(35)31-15-13-25(33)34;25-23(26,27)11-9-18(14-1-3-15(4-2-14)22(35)31-12-10-21(33)34)16-5-7-19-17(13-16)6-8-20(32-19)24(28,29)30/h4-16,21-22,30H,2-3,17-20H2,1H3,(H,33,36)(H,34,35);2-13,17-18,27H,14-16H2,1H3,(H,31,34)(H,32,33);4-11,17,22H,2-3,12-16H2,1H3,(H,31,35)(H,33,34);1-8,13,18H,9-12H2,(H,31,35)(H,33,34)
InChIKeyGJAWARBDQQUVFH-UHFFFAOYSA-N
XLogP24.70
TPSA319.07 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001984.56
LogP ≤ 524.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid with MolForge

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Related Compounds

4-(4-{2-[6-(7-Chloro-quinolin-2-ylmethoxy)-naphthalen-2-yl]-propionylamino}-phenyl)-butyric acid
CID 44352235
N-hydroxy-3-[[6-[(2-methylquinolin-4-yl)methoxy]naphthalene-1-carbonyl]amino]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 22258496
3-[[4-[1-(2-Butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 24872650
3-[[4-[(1R,2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
CID 46896932
3-[[2-[3,5-Bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 58874829
3-[[4-[(2S)-1-(4-chlorophenyl)-1-[2-(difluoromethoxy)quinolin-5-yl]pentan-2-yl]benzoyl]amino]propanoic acid
CID 67311072
3-[[4-[1-(4-Chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
CID 75230984
3-[[4-[(2R)-1-(4-chlorophenyl)-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
CID 90338774
2-[[1-[[4-Chloro-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 140114336
3-[[4-[(1S,2S)-1-(4-chlorophenyl)-2-methyl-1-[2-(trifluoromethyl)quinolin-4-yl]oxypentan-2-yl]benzoyl]amino]propanoic acid
CID 144046086
3-(4-chlorophenyl)-2-(5,5-dihydroxypentyl)-N-[(4S)-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]quinoline-7-carboxamide
CID 144407829
2-[[1-[[4-(Dimethylamino)-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid;2-[[1-[[4-methoxy-2-(trifluoromethyl)quinolin-6-yl]methoxy]naphthalene-2-carbonyl]amino]-2-methylpropanoic acid
CID 157350245

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid (CID 158271158) is 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid is CCCCOc1ccc2cc(C(CCC(F)(F)F)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2n1.CCCCOc1ccc2cc(C(Cc3ccccc3)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1.COc1ccc2cc(C(Cc3ccc(Cl)cc3)c3ccc(C(=O)NCCC(=O)O)cc3)ccc2c1.O=C(O)CCNC(=O)c1ccc(C(CCC(F)(F)F)c2ccc3nc(C(F)(F)F)ccc3c2)cc1.
What is the InChIKey of 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid?
The InChIKey is GJAWARBDQQUVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4.C29H26ClNO4.C27H29F3N2O4.C24H20F6N2O3/c1-2-3-19-37-29-16-15-26-21-28(14-13-27(26)22-29)30(20-23-7-5-4-6-8-23)24-9-11-25(12-10-24)32(36)33-18-17-31(34)35;1-35-26-13-10-22-17-24(9-8-23(22)18-26)27(16-19-2-11-25(30)12-3-19)20-4-6-21(7-5-20)29(34)31-15-14-28(32)33;1-2-3-16-36-24-11-9-21-17-20(8-10-23(21)32-24)22(12-14-27(28,29)30)18-4-6-19(7-5-18)26(35)31-15-13-25(33)34;25-23(26,27)11-9-18(14-1-3-15(4-2-14)22(35)31-12-10-21(33)34)16-5-7-19-17(13-16)6-8-20(32-19)24(28,29)30/h4-16,21-22,30H,2-3,17-20H2,1H3,(H,33,36)(H,34,35);2-13,17-18,27H,14-16H2,1H3,(H,31,34)(H,32,33);4-11,17,22H,2-3,12-16H2,1H3,(H,31,35)(H,33,34);1-8,13,18H,9-12H2,(H,31,35)(H,33,34).
What are the key properties of 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid?
3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid has a molecular weight of 1984.56 g/mol, XLogP of 24.70, 41 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(6-butoxynaphthalen-2-yl)-2-phenylethyl]benzoyl]amino]propanoic acid;3-[[4-[1-(2-butoxyquinolin-6-yl)-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid;3-[[4-[2-(4-chlorophenyl)-1-(6-methoxynaphthalen-2-yl)ethyl]benzoyl]amino]propanoic acid;3-[[4-[4,4,4-trifluoro-1-[2-(trifluoromethyl)quinolin-6-yl]butyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 158271158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).