3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid

C26H37NO3 — CID 24805080

About 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid

3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid (PubChem CID 24805080) has the molecular formula C26H37NO3 and a molecular weight of 411.59 g/mol. Its IUPAC name is 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid
• PubChem CID: 24805080
• Molecular Formula: C26H37NO3
• Molecular Weight: 411.59 g/mol
• Exact Mass: 411.28
• IUPAC Name: 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid
• SMILES: CC(Cc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C26H37NO3/c1-18(2)27(19(3)4)14-13-24(22-9-7-6-8-10-22)25-16-21(17-28)11-12-23(25)15-20(5)26(29)30/h6-12,16,18-20,24,28H,13-15,17H2,1-5H3,(H,29,30)/t20?,24-/m1/s1
• InChIKey: NOZAHKVQROIZEC-PIFIWZBESA-N
• XLogP: 5.08
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.59
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid (CID 24805080) is 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid is CC(Cc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1)C(=O)O.

What is the InChIKey of 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid?

The InChIKey is NOZAHKVQROIZEC-PIFIWZBESA-N. The full InChI is InChI=1S/C26H37NO3/c1-18(2)27(19(3)4)14-13-24(22-9-7-6-8-10-22)25-16-21(17-28)11-12-23(25)15-20(5)26(29)30/h6-12,16,18-20,24,28H,13-15,17H2,1-5H3,(H,29,30)/t20?,24-/m1/s1.

What are the key properties of 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid?

3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid has a molecular weight of 411.59 g/mol, XLogP of 5.08, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 24805080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).