(2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid

C33H33N3O4 — CID 169075422

About (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid

(2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid (PubChem CID 169075422) has the molecular formula C33H33N3O4 and a molecular weight of 535.64 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid.

Molecular Properties

• Compound Name: (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid
• PubChem CID: 169075422
• Molecular Formula: C33H33N3O4
• Molecular Weight: 535.64 g/mol
• Exact Mass: 535.25
• IUPAC Name: (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid
• SMILES: [C-]#[N+]c1cccc(COc2cc(NCc3cccc(-c4ccccc4)c3C)c(C)cc2CN[C@H](CO)C(=O)O)c1
• InChI: InChI=1S/C33H33N3O4/c1-22-15-27(19-36-31(20-37)33(38)39)32(40-21-24-9-7-13-28(16-24)34-3)17-30(22)35-18-26-12-8-14-29(23(26)2)25-10-5-4-6-11-25/h4-17,31,35-37H,18-21H2,1-2H3,(H,38,39)/t31-/m1/s1
• InChIKey: WEMRMZXKCIQSTL-WJOKGBTCSA-N
• XLogP: 6.25
• TPSA: 95.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid?

The IUPAC name of (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid (CID 169075422) is (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid.

What is the SMILES notation for (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid?

The canonical SMILES for (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid is [C-]#[N+]c1cccc(COc2cc(NCc3cccc(-c4ccccc4)c3C)c(C)cc2CN[C@H](CO)C(=O)O)c1.

What is the InChIKey of (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid?

The InChIKey is WEMRMZXKCIQSTL-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H33N3O4/c1-22-15-27(19-36-31(20-37)33(38)39)32(40-21-24-9-7-13-28(16-24)34-3)17-30(22)35-18-26-12-8-14-29(23(26)2)25-10-5-4-6-11-25/h4-17,31,35-37H,18-21H2,1-2H3,(H,38,39)/t31-/m1/s1.

What are the key properties of (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid?

(2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid has a molecular weight of 535.64 g/mol, XLogP of 6.25, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-hydroxy-2-[[2-[(3-isocyanophenyl)methoxy]-5-methyl-4-[(2-methyl-3-phenylphenyl)methylamino]phenyl]methylamino]propanoic acid is sourced from PubChem (CID 169075422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).