2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride

C58H67ClF6N6O9 — CID 160822796

IUPAC2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride
SMILESCC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cn1)Nc1ccc(C(=O)O)cc1.CCC(=O)OCCN.CCOC(=O)CCNC(=O)c1ccc(N[C@H](COc2ccc(-c3ccc(C(F)(F)F)cc3)cn2)C(C)C)cc1.Cl
InChIInChI=1S/C29H32F3N3O4.C24H23F3N2O3.C5H11NO2.ClH/c1-4-38-27(36)15-16-33-28(37)21-7-12-24(13-8-21)35-25(19(2)3)18-39-26-14-9-22(17-34-26)20-5-10-23(11-6-20)29(30,31)32;1-15(2)21(29-20-10-5-17(6-11-20)23(30)31)14-32-22-12-7-18(13-28-22)16-3-8-19(9-4-16)24(25,26)27;1-2-5(7)8-4-3-6;/h5-14,17,19,25,35H,4,15-16,18H2,1-3H3,(H,33,37);3-13,15,21,29H,14H2,1-2H3,(H,30,31);2-4,6H2,1H3;1H/t25-;21-;;/m11../s1
InChIKeyUAGUWFBLQGISDZ-NKHJYJEUSA-N
MW1141.65 g/mol
LogP12.27
Rot. Bonds23

About 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride

2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride (PubChem CID 160822796) has the molecular formula C58H67ClF6N6O9 and a molecular weight of 1141.65 g/mol. Its IUPAC name is 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride
PubChem CID160822796
Molecular FormulaC58H67ClF6N6O9
Molecular Weight1141.65 g/mol
Exact Mass1140.46
IUPAC Name2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride
SMILESCC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cn1)Nc1ccc(C(=O)O)cc1.CCC(=O)OCCN.CCOC(=O)CCNC(=O)c1ccc(N[C@H](COc2ccc(-c3ccc(C(F)(F)F)cc3)cn2)C(C)C)cc1.Cl
InChIInChI=1S/C29H32F3N3O4.C24H23F3N2O3.C5H11NO2.ClH/c1-4-38-27(36)15-16-33-28(37)21-7-12-24(13-8-21)35-25(19(2)3)18-39-26-14-9-22(17-34-26)20-5-10-23(11-6-20)29(30,31)32;1-15(2)21(29-20-10-5-17(6-11-20)23(30)31)14-32-22-12-7-18(13-28-22)16-3-8-19(9-4-16)24(25,26)27;1-2-5(7)8-4-3-6;/h5-14,17,19,25,35H,4,15-16,18H2,1-3H3,(H,33,37);3-13,15,21,29H,14H2,1-2H3,(H,30,31);2-4,6H2,1H3;1H/t25-;21-;;/m11../s1
InChIKeyUAGUWFBLQGISDZ-NKHJYJEUSA-N
XLogP12.27
TPSA213.32 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds23
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.65
LogP ≤ 512.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride with MolForge

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Related Compounds

N-(6-ethoxy-3-pyridinyl)-3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 167844684
N-(6-ethoxy-3-pyridinyl)-3-[(1R)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]benzamide
CID 167844685
methyl (2S)-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]-2-[[4-[5-(trifluoromethyl)pyridin-2-yl]oxybenzoyl]amino]propanoate
CID 11180979
methyl (2S)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]-2-[[4-[5-(trifluoromethyl)pyridin-2-yl]oxybenzoyl]amino]propanoate
CID 11365319
3-[[4-[3-Cyclohexyl-1-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]propoxy]benzoyl]amino]propanoic acid
CID 11584848
3-[[4-[(4-Tert-butylphenyl)-[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]methoxy]benzoyl]amino]propanoic acid
CID 11585028
3-[[4-[1-[5-[4-(trifluoromethyl)phenyl]pyridin-2-yl]propoxy]benzoyl]amino]propanoic Acid
CID 11662850
3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy]butyl]benzoyl]amino]propanoic Acid
CID 11691822
3-[[4-[[2,5-bis[4-(trifluoromethoxy)phenyl]pyridin-4-yl]methoxy]benzoyl]amino]propanoic Acid
CID 11853063
racemic 3-(4-{1-[6-(4-Trifluoromethyl-phenyl)-pyridin-3-yloxymethyl]-butyl}-benzoylamino)-propionic acid
CID 24765339
Methyl 4-[[4-[[6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoate
CID 42629341
4-[[4-[[6-[1-[4-(Trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-3-carbonyl]amino]piperidin-1-yl]methyl]benzoic acid
CID 42629342

Frequently Asked Questions

What is the IUPAC name of 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride?
The IUPAC name of 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride (CID 160822796) is 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride.
What is the SMILES notation for 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride?
The canonical SMILES for 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride is CC(C)[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2)cn1)Nc1ccc(C(=O)O)cc1.CCC(=O)OCCN.CCOC(=O)CCNC(=O)c1ccc(N[C@H](COc2ccc(-c3ccc(C(F)(F)F)cc3)cn2)C(C)C)cc1.Cl.
What is the InChIKey of 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride?
The InChIKey is UAGUWFBLQGISDZ-NKHJYJEUSA-N. The full InChI is InChI=1S/C29H32F3N3O4.C24H23F3N2O3.C5H11NO2.ClH/c1-4-38-27(36)15-16-33-28(37)21-7-12-24(13-8-21)35-25(19(2)3)18-39-26-14-9-22(17-34-26)20-5-10-23(11-6-20)29(30,31)32;1-15(2)21(29-20-10-5-17(6-11-20)23(30)31)14-32-22-12-7-18(13-28-22)16-3-8-19(9-4-16)24(25,26)27;1-2-5(7)8-4-3-6;/h5-14,17,19,25,35H,4,15-16,18H2,1-3H3,(H,33,37);3-13,15,21,29H,14H2,1-2H3,(H,30,31);2-4,6H2,1H3;1H/t25-;21-;;/m11../s1.
What are the key properties of 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride?
2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride has a molecular weight of 1141.65 g/mol, XLogP of 12.27, 23 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl propanoate;ethyl 3-[[4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoyl]amino]propanoate;4-[[(2S)-3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]butan-2-yl]amino]benzoic acid;hydrochloride is sourced from PubChem (CID 160822796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).