(3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid

C57H53Cl4F6N3O9 — CID 87370516

IUPAC(3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCc1ccc(CC(=O)N[C@H](CC(=O)O)Cc2ccc(C(F)(F)F)cc2)cc1.O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1cccc(Cl)c1Cl.O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20F3NO3.C19H16Cl2F3NO3.C18H17Cl2NO3/c1-13-2-4-15(5-3-13)11-18(25)24-17(12-19(26)27)10-14-6-8-16(9-7-14)20(21,22)23;20-15-3-1-2-12(18(15)21)9-16(26)25-14(10-17(27)28)8-11-4-6-13(7-5-11)19(22,23)24;19-14-5-1-12(2-6-14)9-16(11-18(23)24)21-17(22)10-13-3-7-15(20)8-4-13/h2-9,17H,10-12H2,1H3,(H,24,25)(H,26,27);1-7,14H,8-10H2,(H,25,26)(H,27,28);1-8,16H,9-11H2,(H,21,22)(H,23,24)/t17-;14-;16-/m000/s1
InChIKeyJZOJYSLYCUPFIH-LOLBKGFFSA-N
MW1179.86 g/mol
LogP12.25
Rot. Bonds21

About (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid

(3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid (PubChem CID 87370516) has the molecular formula C57H53Cl4F6N3O9 and a molecular weight of 1179.86 g/mol. Its IUPAC name is (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid.

Molecular Properties

Compound Name(3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
PubChem CID87370516
Molecular FormulaC57H53Cl4F6N3O9
Molecular Weight1179.86 g/mol
Exact Mass1177.24
IUPAC Name(3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid
SMILESCc1ccc(CC(=O)N[C@H](CC(=O)O)Cc2ccc(C(F)(F)F)cc2)cc1.O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1cccc(Cl)c1Cl.O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C20H20F3NO3.C19H16Cl2F3NO3.C18H17Cl2NO3/c1-13-2-4-15(5-3-13)11-18(25)24-17(12-19(26)27)10-14-6-8-16(9-7-14)20(21,22)23;20-15-3-1-2-12(18(15)21)9-16(26)25-14(10-17(27)28)8-11-4-6-13(7-5-11)19(22,23)24;19-14-5-1-12(2-6-14)9-16(11-18(23)24)21-17(22)10-13-3-7-15(20)8-4-13/h2-9,17H,10-12H2,1H3,(H,24,25)(H,26,27);1-7,14H,8-10H2,(H,25,26)(H,27,28);1-8,16H,9-11H2,(H,21,22)(H,23,24)/t17-;14-;16-/m000/s1
InChIKeyJZOJYSLYCUPFIH-LOLBKGFFSA-N
XLogP12.25
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001179.86
LogP ≤ 512.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid with MolForge

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Related Compounds

4-(4-chlorophenyl)-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67362415
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
(3S)-4-(4-chlorophenyl)-3-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]butanoic acid
CID 67361324
(3S)-4-(4-chlorophenyl)-3-[(2-naphthalen-1-ylacetyl)amino]butanoic acid
CID 53341147
4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 167728511
3-[[2-(4-methylphenyl)acetyl]amino]-5-phenylpentanoic acid
CID 67359751
2-(4-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052812
4-(3-chlorophenyl)-3-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 67362285
3-[[2-(3-methoxyphenyl)acetyl]amino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 67361234
(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
CID 69226473
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
CID 82350545
3-(4-tert-butylphenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]propanoic acid
CID 5038466

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The IUPAC name of (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid (CID 87370516) is (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid.
What is the SMILES notation for (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The canonical SMILES for (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid is Cc1ccc(CC(=O)N[C@H](CC(=O)O)Cc2ccc(C(F)(F)F)cc2)cc1.O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)Cc1cccc(Cl)c1Cl.O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
The InChIKey is JZOJYSLYCUPFIH-LOLBKGFFSA-N. The full InChI is InChI=1S/C20H20F3NO3.C19H16Cl2F3NO3.C18H17Cl2NO3/c1-13-2-4-15(5-3-13)11-18(25)24-17(12-19(26)27)10-14-6-8-16(9-7-14)20(21,22)23;20-15-3-1-2-12(18(15)21)9-16(26)25-14(10-17(27)28)8-11-4-6-13(7-5-11)19(22,23)24;19-14-5-1-12(2-6-14)9-16(11-18(23)24)21-17(22)10-13-3-7-15(20)8-4-13/h2-9,17H,10-12H2,1H3,(H,24,25)(H,26,27);1-7,14H,8-10H2,(H,25,26)(H,27,28);1-8,16H,9-11H2,(H,21,22)(H,23,24)/t17-;14-;16-/m000/s1.
What are the key properties of (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid?
(3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid has a molecular weight of 1179.86 g/mol, XLogP of 12.25, 21 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-chlorophenyl)-3-[[2-(4-chlorophenyl)acetyl]amino]butanoic acid;(3S)-3-[[2-(2,3-dichlorophenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid;(3S)-3-[[2-(4-methylphenyl)acetyl]amino]-4-[4-(trifluoromethyl)phenyl]butanoic acid is sourced from PubChem (CID 87370516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).