2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid

C175H170N12O39S2 — CID 159276808

About 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid

2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid (PubChem CID 159276808) has the molecular formula C175H170N12O39S2 and a molecular weight of 3129.46 g/mol. Its IUPAC name is 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid
• PubChem CID: 159276808
• Molecular Formula: C175H170N12O39S2
• Molecular Weight: 3129.46 g/mol
• Exact Mass: 3127.11
• IUPAC Name: 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid
• SMILES: COc1cccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)c1.COc1cccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)c1.COc1ccccc1OC(=O)N(CC(=O)O)Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)C(=O)OC/C=C\c2ccccc2)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)/C=C/c2ccccc2)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)Cc2ccccc2)c1
• InChI: InChI=1S/C31H30N2O6.3C29H28N2O7.C29H28N2O6S.C28H28N2O6S/c1-23-28(32-30(39-23)26-14-6-3-7-15-26)17-19-37-27-16-8-12-25(20-27)21-33(22-29(34)35)31(36)38-18-9-13-24-10-4-2-5-11-24;1-20-26(30-28(37-20)22-9-4-3-5-10-22)14-15-36-24-12-6-8-21(16-24)18-31(19-27(32)33)29(34)38-25-13-7-11-23(17-25)35-2;1-20-24(30-28(37-20)22-10-4-3-5-11-22)15-16-36-23-12-8-9-21(17-23)18-31(19-27(32)33)29(34)38-26-14-7-6-13-25(26)35-2;1-20-26(30-28(37-20)22-7-4-3-5-8-22)15-16-36-23-13-11-21(12-14-23)18-31(19-27(32)33)29(34)38-25-10-6-9-24(17-25)35-2;1-22-27(30-29(37-22)25-12-6-3-7-13-25)15-17-36-26-14-8-11-24(19-26)20-31(21-28(32)33)38(34,35)18-16-23-9-4-2-5-10-23;1-21-26(29-28(36-21)24-12-6-3-7-13-24)15-16-35-25-14-8-11-23(17-25)18-30(19-27(31)32)37(33,34)20-22-9-4-2-5-10-22/h2-16,20H,17-19,21-22H2,1H3,(H,34,35);3-13,16-17H,14-15,18-19H2,1-2H3,(H,32,33);2*3-14,17H,15-16,18-19H2,1-2H3,(H,32,33);2-14,16,18-19H,15,17,20-21H2,1H3,(H,32,33);2-14,17H,15-16,18-20H2,1H3,(H,31,32)/b13-9-;;;;18-16+
• InChIKey: KYKJDULYVGOFGE-GLVAMKDYSA-N
• XLogP: 31.95
• TPSA: 655.97 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 39
• Rotatable Bonds: 69
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3129.46
LogP ≤ 5	31.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid?

The IUPAC name of 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid (CID 159276808) is 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid.

What is the SMILES notation for 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid?

The canonical SMILES for 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid is COc1cccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)c1.COc1cccc(OC(=O)N(CC(=O)O)Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)c1.COc1ccccc1OC(=O)N(CC(=O)O)Cc1cccc(OCCc2nc(-c3ccccc3)oc2C)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)C(=O)OC/C=C\c2ccccc2)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)/C=C/c2ccccc2)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CC(=O)O)S(=O)(=O)Cc2ccccc2)c1.

What is the InChIKey of 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid?

The InChIKey is KYKJDULYVGOFGE-GLVAMKDYSA-N. The full InChI is InChI=1S/C31H30N2O6.3C29H28N2O7.C29H28N2O6S.C28H28N2O6S/c1-23-28(32-30(39-23)26-14-6-3-7-15-26)17-19-37-27-16-8-12-25(20-27)21-33(22-29(34)35)31(36)38-18-9-13-24-10-4-2-5-11-24;1-20-26(30-28(37-20)22-9-4-3-5-10-22)14-15-36-24-12-6-8-21(16-24)18-31(19-27(32)33)29(34)38-25-13-7-11-23(17-25)35-2;1-20-24(30-28(37-20)22-10-4-3-5-11-22)15-16-36-23-12-8-9-21(17-23)18-31(19-27(32)33)29(34)38-26-14-7-6-13-25(26)35-2;1-20-26(30-28(37-20)22-7-4-3-5-8-22)15-16-36-23-13-11-21(12-14-23)18-31(19-27(32)33)29(34)38-25-10-6-9-24(17-25)35-2;1-22-27(30-29(37-22)25-12-6-3-7-13-25)15-17-36-26-14-8-11-24(19-26)20-31(21-28(32)33)38(34,35)18-16-23-9-4-2-5-10-23;1-21-26(29-28(36-21)24-12-6-3-7-13-24)15-16-35-25-14-8-11-23(17-25)18-30(19-27(31)32)37(33,34)20-22-9-4-2-5-10-22/h2-16,20H,17-19,21-22H2,1H3,(H,34,35);3-13,16-17H,14-15,18-19H2,1-2H3,(H,32,33);2*3-14,17H,15-16,18-19H2,1-2H3,(H,32,33);2-14,16,18-19H,15,17,20-21H2,1H3,(H,32,33);2-14,17H,15-16,18-20H2,1H3,(H,31,32)/b13-9-;;;;18-16+;.

What are the key properties of 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid?

2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid has a molecular weight of 3129.46 g/mol, XLogP of 31.95, 69 rotatable bonds, 6 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzylsulfonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(2-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[(3-methoxyphenoxy)carbonyl-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]amino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(E)-2-phenylethenyl]sulfonylamino]acetic acid;2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl-[(Z)-3-phenylprop-2-enoxy]carbonylamino]acetic acid is sourced from PubChem (CID 159276808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).