4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

C27H31NO3 — CID 10002049

About 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid (PubChem CID 10002049) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid.

Molecular Properties

• Compound Name: 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
• PubChem CID: 10002049
• Molecular Formula: C27H31NO3
• Molecular Weight: 417.55 g/mol
• Exact Mass: 417.23
• IUPAC Name: 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid
• SMILES: CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O
• InChI: InChI=1S/C27H31NO3/c1-19(2)16-24-17-23(12-13-25(24)27(30)31)21-10-8-20(9-11-21)14-15-28-18-26(29)22-6-4-3-5-7-22/h3-13,17,19,26,28-29H,14-16,18H2,1-2H3,(H,30,31)/t26-/m0/s1
• InChIKey: NCTDWZFQXDIUEY-SANMLTNESA-N
• XLogP: 5.12
• TPSA: 69.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?

The IUPAC name of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid (CID 10002049) is 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid.

What is the SMILES notation for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?

The canonical SMILES for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid is CC(C)Cc1cc(-c2ccc(CCNC[C@H](O)c3ccccc3)cc2)ccc1C(=O)O.

What is the InChIKey of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?

The InChIKey is NCTDWZFQXDIUEY-SANMLTNESA-N. The full InChI is InChI=1S/C27H31NO3/c1-19(2)16-24-17-23(12-13-25(24)27(30)31)21-10-8-20(9-11-21)14-15-28-18-26(29)22-6-4-3-5-7-22/h3-13,17,19,26,28-29H,14-16,18H2,1-2H3,(H,30,31)/t26-/m0/s1.

What are the key properties of 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid?

4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid has a molecular weight of 417.55 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[[(2R)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-2-(2-methylpropyl)benzoic acid is sourced from PubChem (CID 10002049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).