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

C26H39NO7S — CID 53258708

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

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid (PubChem CID 53258708) has the molecular formula C26H39NO7S and a molecular weight of 509.67 g/mol. Its IUPAC name is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid.

Molecular Properties

• Compound Name: [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
• PubChem CID: 53258708
• Molecular Formula: C26H39NO7S
• Molecular Weight: 509.67 g/mol
• Exact Mass: 509.24
• IUPAC Name: [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid
• SMILES: CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=S(=O)(O)O
• InChI: InChI=1S/C26H37NO3.H2O4S/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;1-5(2,3)4/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;(H2,1,2,3,4)/t23-;/m1./s1
• InChIKey: PRJPILUGXYAODY-GNAFDRTKSA-N
• XLogP: 4.73
• TPSA: 124.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.67
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid (CID 53258708) is [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid.

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

The canonical SMILES for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid is CC(C)C(=O)Oc1ccc(CO)cc1[C@H](CCN(C(C)C)C(C)C)c1ccccc1.O=S(=O)(O)O.

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

The InChIKey is PRJPILUGXYAODY-GNAFDRTKSA-N. The full InChI is InChI=1S/C26H37NO3.H2O4S/c1-18(2)26(29)30-25-13-12-21(17-28)16-24(25)23(22-10-8-7-9-11-22)14-15-27(19(3)4)20(5)6;1-5(2,3)4/h7-13,16,18-20,23,28H,14-15,17H2,1-6H3;(H2,1,2,3,4)/t23-;/m1./s1.

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

[2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid has a molecular weight of 509.67 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenyl] 2-methylpropanoate;sulfuric acid is sourced from PubChem (CID 53258708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).