3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid

C33H35NO2 — CID 135367578

About 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid (PubChem CID 135367578) has the molecular formula C33H35NO2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid
• PubChem CID: 135367578
• Molecular Formula: C33H35NO2
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.27
• IUPAC Name: 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid
• SMILES: Cc1cccc(C)c1Cc1cccc(C(CC(=O)O)N(Cc2ccccc2)[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C33H35NO2/c1-24-12-10-13-25(2)31(24)21-28-16-11-19-30(20-28)32(22-33(35)36)34(23-27-14-6-4-7-15-27)26(3)29-17-8-5-9-18-29/h4-20,26,32H,21-23H2,1-3H3,(H,35,36)/t26-,32?/m1/s1
• InChIKey: BYJYVJONWKHGAA-PSPFREQMSA-N
• XLogP: 7.67
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid?

The IUPAC name of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid (CID 135367578) is 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid is Cc1cccc(C)c1Cc1cccc(C(CC(=O)O)N(Cc2ccccc2)[C@H](C)c2ccccc2)c1.

What is the InChIKey of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid?

The InChIKey is BYJYVJONWKHGAA-PSPFREQMSA-N. The full InChI is InChI=1S/C33H35NO2/c1-24-12-10-13-25(2)31(24)21-28-16-11-19-30(20-28)32(22-33(35)36)34(23-27-14-6-4-7-15-27)26(3)29-17-8-5-9-18-29/h4-20,26,32H,21-23H2,1-3H3,(H,35,36)/t26-,32?/m1/s1.

What are the key properties of 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid?

3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid has a molecular weight of 477.65 g/mol, XLogP of 7.67, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[(1R)-1-phenylethyl]amino]-3-[3-[(2,6-dimethylphenyl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 135367578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).