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

C30H37N3O6S — CID 69102819

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

[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid (PubChem CID 69102819) has the molecular formula C30H37N3O6S and a molecular weight of 567.71 g/mol. Its IUPAC name is [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid.

Molecular Properties

• Compound Name: [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid
• PubChem CID: 69102819
• Molecular Formula: C30H37N3O6S
• Molecular Weight: 567.71 g/mol
• Exact Mass: 567.24
• IUPAC Name: [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid
• SMILES: CC(C)Cc1cc(-c2ccc(CCCN(C[C@H](O)c3ccc(N)cc3)C(=O)O)cc2)ccc1C(=O)NS(C)(=O)=O
• InChI: InChI=1S/C30H37N3O6S/c1-20(2)17-25-18-24(12-15-27(25)29(35)32-40(3,38)39)22-8-6-21(7-9-22)5-4-16-33(30(36)37)19-28(34)23-10-13-26(31)14-11-23/h6-15,18,20,28,34H,4-5,16-17,19,31H2,1-3H3,(H,32,35)(H,36,37)/t28-/m0/s1
• InChIKey: GPAYUTUREFVLNO-NDEPHWFRSA-N
• XLogP: 4.47
• TPSA: 150.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.71
LogP ≤ 5	4.47
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]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid?

The IUPAC name of [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid (CID 69102819) is [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid.

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

The canonical SMILES for [(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid is CC(C)Cc1cc(-c2ccc(CCCN(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]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid?

The InChIKey is GPAYUTUREFVLNO-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H37N3O6S/c1-20(2)17-25-18-24(12-15-27(25)29(35)32-40(3,38)39)22-8-6-21(7-9-22)5-4-16-33(30(36)37)19-28(34)23-10-13-26(31)14-11-23/h6-15,18,20,28,34H,4-5,16-17,19,31H2,1-3H3,(H,32,35)(H,36,37)/t28-/m0/s1.

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

[(2R)-2-(4-aminophenyl)-2-hydroxyethyl]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid has a molecular weight of 567.71 g/mol, XLogP of 4.47, 12 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]-[3-[4-[3-(2-methylpropyl)-4-(methylsulfonylcarbamoyl)phenyl]phenyl]propyl]carbamic acid is sourced from PubChem (CID 69102819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).