[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

C29H35N3O6S — CID 69102904

About [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid

[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (PubChem CID 69102904) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
• PubChem CID: 69102904
• Molecular Formula: C29H35N3O6S
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.22
• IUPAC Name: [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid
• SMILES: CC(C)Cc1cc(-c2ccc(CCN(C[C@H](O)c3ccc(N)cc3)C(=O)O)cc2)ccc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C29H35N3O6S/c1-19(2)16-24-17-23(10-13-26(24)28(34)31-39(3,37)38)21-6-4-20(5-7-21)14-15-32(29(35)36)18-27(33)22-8-11-25(30)12-9-22/h4-13,17,19,27,33H,14-16,18,30H2,1-3H3,(H,31,34)(H,35,36)/t27-/m0/s1
• InChIKey: LBEJYTUWYZFNDY-MHZLTWQESA-N
• XLogP: 4.08
• TPSA: 150.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?

The IUPAC name of [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid (CID 69102904) is [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid.

What is the SMILES notation for [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?

The canonical SMILES for [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is CC(C)Cc1cc(-c2ccc(CCN(C[C@H](O)c3ccc(N)cc3)C(=O)O)cc2)ccc1C(=O)NS(C)(=O)=O.

What is the InChIKey of [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?

The InChIKey is LBEJYTUWYZFNDY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-19(2)16-24-17-23(10-13-26(24)28(34)31-39(3,37)38)21-6-4-20(5-7-21)14-15-32(29(35)36)18-27(33)22-8-11-25(30)12-9-22/h4-13,17,19,27,33H,14-16,18,30H2,1-3H3,(H,31,34)(H,35,36)/t27-/m0/s1.

What are the key properties of [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid?

[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid has a molecular weight of 553.68 g/mol, XLogP of 4.08, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[2-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 69102904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).