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

C30H34N2O5 — CID 69061365

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

3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (PubChem CID 69061365) has the molecular formula C30H34N2O5 and a molecular weight of 502.61 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
• PubChem CID: 69061365
• Molecular Formula: C30H34N2O5
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.25
• IUPAC Name: 3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid
• SMILES: Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3ccc4c(c3)OCO4)ccc2CCC(=O)O)c1
• InChI: InChI=1S/C30H34N2O5/c1-18(2)11-26(22-13-19(3)12-20(4)14-22)32-30(35)25-15-23(7-5-21(25)6-10-29(33)34)31-24-8-9-27-28(16-24)37-17-36-27/h5,7-9,12-16,18,26,31H,6,10-11,17H2,1-4H3,(H,32,35)(H,33,34)/t26-/m1/s1
• InChIKey: REUIGRKTEGUYJU-AREMUKBSSA-N
• XLogP: 6.31
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid (CID 69061365) is 3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is Cc1cc(C)cc([C@@H](CC(C)C)NC(=O)c2cc(Nc3ccc4c(c3)OCO4)ccc2CCC(=O)O)c1.

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

The InChIKey is REUIGRKTEGUYJU-AREMUKBSSA-N. The full InChI is InChI=1S/C30H34N2O5/c1-18(2)11-26(22-13-19(3)12-20(4)14-22)32-30(35)25-15-23(7-5-21(25)6-10-29(33)34)31-24-8-9-27-28(16-24)37-17-36-27/h5,7-9,12-16,18,26,31H,6,10-11,17H2,1-4H3,(H,32,35)(H,33,34)/t26-/m1/s1.

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

3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid has a molecular weight of 502.61 g/mol, XLogP of 6.31, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1,3-benzodioxol-5-ylamino)-2-[[(1R)-1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoic acid is sourced from PubChem (CID 69061365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).