2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid

C82H82F3N9O21 — CID 159350071

About 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid

2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid (PubChem CID 159350071) has the molecular formula C82H82F3N9O21 and a molecular weight of 1586.59 g/mol. Its IUPAC name is 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid
• PubChem CID: 159350071
• Molecular Formula: C82H82F3N9O21
• Molecular Weight: 1586.59 g/mol
• Exact Mass: 1585.56
• IUPAC Name: 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid
• SMILES: CC(C)COC(=O)N(CC(=O)O)[C@@H](C)c1ccc(OCc2noc(-c3ccccc3)n2)cc1.COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2ccc(OCCc3noc(-c4ccc(C)cc4)n3)cc2)cc1.COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2ccc(OCCc3noc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1
• InChI: InChI=1S/C29H26F3N3O8.C29H29N3O7.C24H27N3O6/c1-18(35(17-26(36)37)28(38)41-23-13-11-21(39-2)12-14-23)19-3-7-22(8-4-19)40-16-15-25-33-27(43-34-25)20-5-9-24(10-6-20)42-29(30,31)32;1-19-4-6-22(7-5-19)28-30-26(31-39-28)16-17-37-24-10-8-21(9-11-24)20(2)32(18-27(33)34)29(35)38-25-14-12-23(36-3)13-15-25;1-16(2)14-32-24(30)27(13-22(28)29)17(3)18-9-11-20(12-10-18)31-15-21-25-23(33-26-21)19-7-5-4-6-8-19/h3-14,18H,15-17H2,1-2H3,(H,36,37);4-15,20H,16-18H2,1-3H3,(H,33,34);4-12,16-17H,13-15H2,1-3H3,(H,28,29)/t18-;20-;17-/m000/s1
• InChIKey: LHFDWPSVHFCENZ-CDDJVZKWSA-N
• XLogP: 15.79
• TPSA: 372.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 33
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1586.59
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid?

The IUPAC name of 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid (CID 159350071) is 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid?

The canonical SMILES for 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid is CC(C)COC(=O)N(CC(=O)O)[C@@H](C)c1ccc(OCc2noc(-c3ccccc3)n2)cc1.COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2ccc(OCCc3noc(-c4ccc(C)cc4)n3)cc2)cc1.COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2ccc(OCCc3noc(-c4ccc(OC(F)(F)F)cc4)n3)cc2)cc1.

What is the InChIKey of 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid?

The InChIKey is LHFDWPSVHFCENZ-CDDJVZKWSA-N. The full InChI is InChI=1S/C29H26F3N3O8.C29H29N3O7.C24H27N3O6/c1-18(35(17-26(36)37)28(38)41-23-13-11-21(39-2)12-14-23)19-3-7-22(8-4-19)40-16-15-25-33-27(43-34-25)20-5-9-24(10-6-20)42-29(30,31)32;1-19-4-6-22(7-5-19)28-30-26(31-39-28)16-17-37-24-10-8-21(9-11-24)20(2)32(18-27(33)34)29(35)38-25-14-12-23(36-3)13-15-25;1-16(2)14-32-24(30)27(13-22(28)29)17(3)18-9-11-20(12-10-18)31-15-21-25-23(33-26-21)19-7-5-4-6-8-19/h3-14,18H,15-17H2,1-2H3,(H,36,37);4-15,20H,16-18H2,1-3H3,(H,33,34);4-12,16-17H,13-15H2,1-3H3,(H,28,29)/t18-;20-;17-/m000/s1.

What are the key properties of 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid?

2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid has a molecular weight of 1586.59 g/mol, XLogP of 15.79, 33 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-[5-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-3-yl]ethoxy]phenyl]ethyl]amino]acetic acid;2-[2-methylpropoxycarbonyl-[(1S)-1-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethyl]amino]acetic acid is sourced from PubChem (CID 159350071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).