(2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid

C35H38N2O5 — CID 58582530

About (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid

(2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid (PubChem CID 58582530) has the molecular formula C35H38N2O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid
• PubChem CID: 58582530
• Molecular Formula: C35H38N2O5
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.28
• IUPAC Name: (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid
• SMILES: CCCN(CCCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C35H38N2O5/c1-3-23-37(34(40)36-30-19-17-29(18-20-30)28-11-6-4-7-12-28)24-10-25-41-31-21-15-27(16-22-31)26-35(2,33(38)39)42-32-13-8-5-9-14-32/h4-9,11-22H,3,10,23-26H2,1-2H3,(H,36,40)(H,38,39)/t35-/m0/s1
• InChIKey: YGARHIGQPAFOAE-DHUJRADRSA-N
• XLogP: 7.53
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid (CID 58582530) is (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid is CCCN(CCCOc1ccc(C[C@](C)(Oc2ccccc2)C(=O)O)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1.

What is the InChIKey of (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid?

The InChIKey is YGARHIGQPAFOAE-DHUJRADRSA-N. The full InChI is InChI=1S/C35H38N2O5/c1-3-23-37(34(40)36-30-19-17-29(18-20-30)28-11-6-4-7-12-28)24-10-25-41-31-21-15-27(16-22-31)26-35(2,33(38)39)42-32-13-8-5-9-14-32/h4-9,11-22H,3,10,23-26H2,1-2H3,(H,36,40)(H,38,39)/t35-/m0/s1.

What are the key properties of (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid?

(2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid has a molecular weight of 566.70 g/mol, XLogP of 7.53, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-methyl-2-phenoxy-3-[4-[3-[(4-phenylphenyl)carbamoyl-propylamino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 58582530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).