(3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid

C33H32N2O5 — CID 123888369

About (3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid

(3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid (PubChem CID 123888369) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is (3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid.

Molecular Properties

• Compound Name: (3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid
• PubChem CID: 123888369
• Molecular Formula: C33H32N2O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.23
• IUPAC Name: (3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid
• SMILES: [C-]#[N+]c1cccc(COc2cc(OCc3cccc(-c4ccccc4)c3C)ccc2CNC[C@@H](O)CC(=O)O)c1
• InChI: InChI=1S/C33H32N2O5/c1-23-27(11-7-13-31(23)25-9-4-3-5-10-25)22-39-30-15-14-26(19-35-20-29(36)17-33(37)38)32(18-30)40-21-24-8-6-12-28(16-24)34-2/h3-16,18,29,35-36H,17,19-22H2,1H3,(H,37,38)/t29-/m0/s1
• InChIKey: RXVRZIUXQHJUOV-LJAQVGFWSA-N
• XLogP: 6.30
• TPSA: 92.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	3
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 (3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid?

The IUPAC name of (3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid (CID 123888369) is (3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid.

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

The canonical SMILES for (3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid is [C-]#[N+]c1cccc(COc2cc(OCc3cccc(-c4ccccc4)c3C)ccc2CNC[C@@H](O)CC(=O)O)c1.

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

The InChIKey is RXVRZIUXQHJUOV-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-23-27(11-7-13-31(23)25-9-4-3-5-10-25)22-39-30-15-14-26(19-35-20-29(36)17-33(37)38)32(18-30)40-21-24-8-6-12-28(16-24)34-2/h3-16,18,29,35-36H,17,19-22H2,1H3,(H,37,38)/t29-/m0/s1.

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

(3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid has a molecular weight of 536.63 g/mol, XLogP of 6.30, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-hydroxy-4-[[2-[(3-isocyanophenyl)methoxy]-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]butanoic acid is sourced from PubChem (CID 123888369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).