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

C30H34ClNO4 — CID 46887057

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

3-[4-[(2-chlorophenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 46887057) has the molecular formula C30H34ClNO4 and a molecular weight of 508.06 g/mol. Its IUPAC name is 3-[4-[(2-chlorophenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(2-chlorophenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 46887057
• Molecular Formula: C30H34ClNO4
• Molecular Weight: 508.06 g/mol
• Exact Mass: 507.22
• IUPAC Name: 3-[4-[(2-chlorophenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
• SMILES: Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3Cl)ccc2CCC(=O)O)c1
• InChI: InChI=1S/C30H34ClNO4/c1-19(2)13-27(24-15-20(3)14-21(4)16-24)32-30(35)25-17-22(9-10-23(25)11-12-29(33)34)18-36-28-8-6-5-7-26(28)31/h5-10,14-17,19,27H,11-13,18H2,1-4H3,(H,32,35)(H,33,34)/t27-/m1/s1
• InChIKey: MXQJLUASAXQHCM-HHHXNRCGSA-N
• XLogP: 7.07
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.06
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(2-chlorophenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 46887057) is 3-[4-[(2-chlorophenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[(2-chlorophenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(COc3ccccc3Cl)ccc2CCC(=O)O)c1.

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

The InChIKey is MXQJLUASAXQHCM-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H34ClNO4/c1-19(2)13-27(24-15-20(3)14-21(4)16-24)32-30(35)25-17-22(9-10-23(25)11-12-29(33)34)18-36-28-8-6-5-7-26(28)31/h5-10,14-17,19,27H,11-13,18H2,1-4H3,(H,32,35)(H,33,34)/t27-/m1/s1.

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

3-[4-[(2-chlorophenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 508.06 g/mol, XLogP of 7.07, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(2-chlorophenoxy)methyl]-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 46887057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).