2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid

C130H179F3N12O21 — CID 163470079

About 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid

2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid (PubChem CID 163470079) has the molecular formula C130H179F3N12O21 and a molecular weight of 2302.92 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
• PubChem CID: 163470079
• Molecular Formula: C130H179F3N12O21
• Molecular Weight: 2302.92 g/mol
• Exact Mass: 2301.33
• IUPAC Name: 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid
• SMILES: CC(C)CN(CC(C)C)c1ccc(OC(C)(C)C(=O)O)cc1NC(=O)Cc1cncnc1.Cc1ccc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)C2CCCCC2)c(F)c1.Cc1ccc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)CC(C)C)c(F)c1.Cc1ccc(CC(=O)Nc2cc(OCC(=O)O)ccc2N(CC(C)C)CC(C)C)c(F)c1.Cc1coc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)CC(C)C)c1
• InChI: InChI=1S/C29H39FN2O4.C27H37FN2O4.C25H33FN2O4.C25H36N2O5.C24H34N4O4/c1-19(2)18-32(22-9-7-6-8-10-22)26-14-13-23(36-29(4,5)28(34)35)17-25(26)31-27(33)16-21-12-11-20(3)15-24(21)30;1-17(2)15-30(16-18(3)4)24-11-10-21(34-27(6,7)26(32)33)14-23(24)29-25(31)13-20-9-8-19(5)12-22(20)28;1-16(2)13-28(14-17(3)4)23-9-8-20(32-15-25(30)31)12-22(23)27-24(29)11-19-7-6-18(5)10-21(19)26;1-16(2)13-27(14-17(3)4)22-9-8-19(32-25(6,7)24(29)30)11-21(22)26-23(28)12-20-10-18(5)15-31-20;1-16(2)13-28(14-17(3)4)21-8-7-19(32-24(5,6)23(30)31)10-20(21)27-22(29)9-18-11-25-15-26-12-18/h11-15,17,19,22H,6-10,16,18H2,1-5H3,(H,31,33)(H,34,35);8-12,14,17-18H,13,15-16H2,1-7H3,(H,29,31)(H,32,33);6-10,12,16-17H,11,13-15H2,1-5H3,(H,27,29)(H,30,31);8-11,15-17H,12-14H2,1-7H3,(H,26,28)(H,29,30);7-8,10-12,15-17H,9,13-14H2,1-6H3,(H,27,29)(H,30,31)
• InChIKey: BVVKZNUSTQIVGG-UHFFFAOYSA-N
• XLogP: 26.07
• TPSA: 433.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 23
• Rotatable Bonds: 54
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2302.92
LogP ≤ 5	26.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?

The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid (CID 163470079) is 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid is CC(C)CN(CC(C)C)c1ccc(OC(C)(C)C(=O)O)cc1NC(=O)Cc1cncnc1.Cc1ccc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)C2CCCCC2)c(F)c1.Cc1ccc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)CC(C)C)c(F)c1.Cc1ccc(CC(=O)Nc2cc(OCC(=O)O)ccc2N(CC(C)C)CC(C)C)c(F)c1.Cc1coc(CC(=O)Nc2cc(OC(C)(C)C(=O)O)ccc2N(CC(C)C)CC(C)C)c1.

What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?

The InChIKey is BVVKZNUSTQIVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O4.C27H37FN2O4.C25H33FN2O4.C25H36N2O5.C24H34N4O4/c1-19(2)18-32(22-9-7-6-8-10-22)26-14-13-23(36-29(4,5)28(34)35)17-25(26)31-27(33)16-21-12-11-20(3)15-24(21)30;1-17(2)15-30(16-18(3)4)24-11-10-21(34-27(6,7)26(32)33)14-23(24)29-25(31)13-20-9-8-19(5)12-22(20)28;1-16(2)13-28(14-17(3)4)23-9-8-20(32-15-25(30)31)12-22(23)27-24(29)11-19-7-6-18(5)10-21(19)26;1-16(2)13-27(14-17(3)4)22-9-8-19(32-25(6,7)24(29)30)11-21(22)26-23(28)12-20-10-18(5)15-31-20;1-16(2)13-28(14-17(3)4)21-8-7-19(32-24(5,6)23(30)31)10-20(21)27-22(29)9-18-11-25-15-26-12-18/h11-15,17,19,22H,6-10,16,18H2,1-5H3,(H,31,33)(H,34,35);8-12,14,17-18H,13,15-16H2,1-7H3,(H,29,31)(H,32,33);6-10,12,16-17H,11,13-15H2,1-5H3,(H,27,29)(H,30,31);8-11,15-17H,12-14H2,1-7H3,(H,26,28)(H,29,30);7-8,10-12,15-17H,9,13-14H2,1-6H3,(H,27,29)(H,30,31).

What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid?

2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid has a molecular weight of 2302.92 g/mol, XLogP of 26.07, 54 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]acetic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylfuran-2-yl)acetyl]amino]phenoxy]-2-methylpropanoic acid;2-[4-[bis(2-methylpropyl)amino]-3-[(2-pyrimidin-5-ylacetyl)amino]phenoxy]-2-methylpropanoic acid;2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[2-(2-fluoro-4-methylphenyl)acetyl]amino]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 163470079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).