5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid

C22H26Cl2N2O7 — CID 67712743

About 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid

5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid (PubChem CID 67712743) has the molecular formula C22H26Cl2N2O7 and a molecular weight of 501.36 g/mol. Its IUPAC name is 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid.

Molecular Properties

• Compound Name: 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid
• PubChem CID: 67712743
• Molecular Formula: C22H26Cl2N2O7
• Molecular Weight: 501.36 g/mol
• Exact Mass: 500.11
• IUPAC Name: 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid
• SMILES: Nc1c(Cl)cc(C(O)CNCCCC(Cc2ccccc2)C(=O)O)cc1Cl.O=C(O)C(=O)O
• InChI: InChI=1S/C20H24Cl2N2O3.C2H2O4/c21-16-10-15(11-17(22)19(16)23)18(25)12-24-8-4-7-14(20(26)27)9-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-3,5-6,10-11,14,18,24-25H,4,7-9,12,23H2,(H,26,27);(H,3,4)(H,5,6)
• InChIKey: CRUGPOQDUHNKPO-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 170.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.36
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid?

The IUPAC name of 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid (CID 67712743) is 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid.

What is the SMILES notation for 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid?

The canonical SMILES for 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid is Nc1c(Cl)cc(C(O)CNCCCC(Cc2ccccc2)C(=O)O)cc1Cl.O=C(O)C(=O)O.

What is the InChIKey of 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid?

The InChIKey is CRUGPOQDUHNKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2N2O3.C2H2O4/c21-16-10-15(11-17(22)19(16)23)18(25)12-24-8-4-7-14(20(26)27)9-13-5-2-1-3-6-13;3-1(4)2(5)6/h1-3,5-6,10-11,14,18,24-25H,4,7-9,12,23H2,(H,26,27);(H,3,4)(H,5,6).

What are the key properties of 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid?

5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid has a molecular weight of 501.36 g/mol, XLogP of 3.08, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(4-amino-3,5-dichlorophenyl)-2-hydroxyethyl]amino]-2-benzylpentanoic acid;oxalic acid is sourced from PubChem (CID 67712743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).