2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid

C148H195F2N9O18S — CID 158051770

About 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid

2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid (PubChem CID 158051770) has the molecular formula C148H195F2N9O18S and a molecular weight of 2458.30 g/mol. Its IUPAC name is 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid
• PubChem CID: 158051770
• Molecular Formula: C148H195F2N9O18S
• Molecular Weight: 2458.30 g/mol
• Exact Mass: 2456.43
• IUPAC Name: 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid
• SMILES: CCOC(=O)CN(C)CCC(Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CCOC(=O)CN(C)CCC(Oc1ccc(C(C)(C)C)cc1)c1ccc(F)cc1.CCOC(=O)CN(C)CCC(Oc1ccc(C)nc1)c1ccccc1.CCOC(=O)CN(C)CCC(c1ccccc1)C1CCCCC1.CN(CCC(Sc1ccc(C(C)(C)C)cc1)c1ccccc1)CC(=O)O.CN(CCC(c1ccccc1)C1CCCCC1)CC(=O)O.Cc1ccc(OC(CCN(C)CC(=O)O)c2ccccc2)cn1
• InChI: InChI=1S/C26H28FNO3.C24H32FNO3.C22H29NO2S.C20H26N2O3.C20H31NO2.C18H22N2O3.C18H27NO2/c1-3-30-26(29)19-28(2)18-17-25(22-9-13-23(27)14-10-22)31-24-15-11-21(12-16-24)20-7-5-4-6-8-20;1-6-28-23(27)17-26(5)16-15-22(18-7-11-20(25)12-8-18)29-21-13-9-19(10-14-21)24(2,3)4;1-22(2,3)18-10-12-19(13-11-18)26-20(17-8-6-5-7-9-17)14-15-23(4)16-21(24)25;1-4-24-20(23)15-22(3)13-12-19(17-8-6-5-7-9-17)25-18-11-10-16(2)21-14-18;1-3-23-20(22)16-21(2)15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-14-8-9-16(12-19-14)23-17(15-6-4-3-5-7-15)10-11-20(2)13-18(21)22;1-19(14-18(20)21)13-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h4-16,25H,3,17-19H2,1-2H3;7-14,22H,6,15-17H2,1-5H3;5-13,20H,14-16H2,1-4H3,(H,24,25);5-11,14,19H,4,12-13,15H2,1-3H3;4,6-7,10-11,18-19H,3,5,8-9,12-16H2,1-2H3;3-9,12,17H,10-11,13H2,1-2H3,(H,21,22);2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,20,21)
• InChIKey: FJOLCGXAQPTRBA-UHFFFAOYSA-N
• XLogP: 30.15
• TPSA: 302.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 59
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2458.30
LogP ≤ 5	30.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid?

The IUPAC name of 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid (CID 158051770) is 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid?

The canonical SMILES for 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid is CCOC(=O)CN(C)CCC(Oc1ccc(-c2ccccc2)cc1)c1ccc(F)cc1.CCOC(=O)CN(C)CCC(Oc1ccc(C(C)(C)C)cc1)c1ccc(F)cc1.CCOC(=O)CN(C)CCC(Oc1ccc(C)nc1)c1ccccc1.CCOC(=O)CN(C)CCC(c1ccccc1)C1CCCCC1.CN(CCC(Sc1ccc(C(C)(C)C)cc1)c1ccccc1)CC(=O)O.CN(CCC(c1ccccc1)C1CCCCC1)CC(=O)O.Cc1ccc(OC(CCN(C)CC(=O)O)c2ccccc2)cn1.

What is the InChIKey of 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid?

The InChIKey is FJOLCGXAQPTRBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO3.C24H32FNO3.C22H29NO2S.C20H26N2O3.C20H31NO2.C18H22N2O3.C18H27NO2/c1-3-30-26(29)19-28(2)18-17-25(22-9-13-23(27)14-10-22)31-24-15-11-21(12-16-24)20-7-5-4-6-8-20;1-6-28-23(27)17-26(5)16-15-22(18-7-11-20(25)12-8-18)29-21-13-9-19(10-14-21)24(2,3)4;1-22(2,3)18-10-12-19(13-11-18)26-20(17-8-6-5-7-9-17)14-15-23(4)16-21(24)25;1-4-24-20(23)15-22(3)13-12-19(17-8-6-5-7-9-17)25-18-11-10-16(2)21-14-18;1-3-23-20(22)16-21(2)15-14-19(17-10-6-4-7-11-17)18-12-8-5-9-13-18;1-14-8-9-16(12-19-14)23-17(15-6-4-3-5-7-15)10-11-20(2)13-18(21)22;1-19(14-18(20)21)13-12-17(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h4-16,25H,3,17-19H2,1-2H3;7-14,22H,6,15-17H2,1-5H3;5-13,20H,14-16H2,1-4H3,(H,24,25);5-11,14,19H,4,12-13,15H2,1-3H3;4,6-7,10-11,18-19H,3,5,8-9,12-16H2,1-2H3;3-9,12,17H,10-11,13H2,1-2H3,(H,21,22);2,4-5,8-9,16-17H,3,6-7,10-14H2,1H3,(H,20,21).

What are the key properties of 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid?

2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid has a molecular weight of 2458.30 g/mol, XLogP of 30.15, 59 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-tert-butylphenyl)sulfanyl-3-phenylpropyl]-methylamino]acetic acid;2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetic acid;ethyl 2-[[3-(4-tert-butylphenoxy)-3-(4-fluorophenyl)propyl]-methylamino]acetate;ethyl 2-[(3-cyclohexyl-3-phenylpropyl)-methylamino]acetate;ethyl 2-[[3-(4-fluorophenyl)-3-(4-phenylphenoxy)propyl]-methylamino]acetate;ethyl 2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetate;2-[methyl-[3-[(6-methyl-3-pyridinyl)oxy]-3-phenylpropyl]amino]acetic acid is sourced from PubChem (CID 158051770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).