3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid

C30H36N2O4 — CID 10051189

About 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid

3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid (PubChem CID 10051189) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
• PubChem CID: 10051189
• Molecular Formula: C30H36N2O4
• Molecular Weight: 488.63 g/mol
• Exact Mass: 488.27
• IUPAC Name: 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid
• SMILES: Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)nc3)ccc2CCC(=O)O)c1
• InChI: InChI=1S/C30H36N2O4/c1-19(2)12-28(25-14-20(3)13-21(4)15-25)32-30(35)27-16-23(7-8-24(27)9-11-29(33)34)18-36-26-10-6-22(5)31-17-26/h6-8,10,13-17,19,28H,9,11-12,18H2,1-5H3,(H,32,35)(H,33,34)/t28-/m1/s1
• InChIKey: TYLXQEQRZMFKDE-MUUNZHRXSA-N
• XLogP: 6.12
• TPSA: 88.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.63
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid?

The IUPAC name of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid (CID 10051189) is 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid?

The canonical SMILES for 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid is Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccc(C)nc3)ccc2CCC(=O)O)c1.

What is the InChIKey of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid?

The InChIKey is TYLXQEQRZMFKDE-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-19(2)12-28(25-14-20(3)13-21(4)15-25)32-30(35)27-16-23(7-8-24(27)9-11-29(33)34)18-36-26-10-6-22(5)31-17-26/h6-8,10,13-17,19,28H,9,11-12,18H2,1-5H3,(H,32,35)(H,33,34)/t28-/m1/s1.

What are the key properties of 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid?

3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid has a molecular weight of 488.63 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]-4-[(6-methyl-3-pyridinyl)oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 10051189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).