3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid

C31H37N3O3 — CID 145208349

About 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid (PubChem CID 145208349) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid
• PubChem CID: 145208349
• Molecular Formula: C31H37N3O3
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.28
• IUPAC Name: 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid
• SMILES: CNc1ccc(C(CC(=O)O)c2ccc(C)c(CN3Cc4ccccc4OC4(CCC4)C3)c2)c(C)c1N
• InChI: InChI=1S/C31H37N3O3/c1-20-9-10-22(26(16-29(35)36)25-11-12-27(33-3)30(32)21(25)2)15-24(20)18-34-17-23-7-4-5-8-28(23)37-31(19-34)13-6-14-31/h4-5,7-12,15,26,33H,6,13-14,16-19,32H2,1-3H3,(H,35,36)
• InChIKey: DTLZWFJUOIUXEA-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 87.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid?

The IUPAC name of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid (CID 145208349) is 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid.

What is the SMILES notation for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid?

The canonical SMILES for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid is CNc1ccc(C(CC(=O)O)c2ccc(C)c(CN3Cc4ccccc4OC4(CCC4)C3)c2)c(C)c1N.

What is the InChIKey of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid?

The InChIKey is DTLZWFJUOIUXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-20-9-10-22(26(16-29(35)36)25-11-12-27(33-3)30(32)21(25)2)15-24(20)18-34-17-23-7-4-5-8-28(23)37-31(19-34)13-6-14-31/h4-5,7-12,15,26,33H,6,13-14,16-19,32H2,1-3H3,(H,35,36).

What are the key properties of 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid?

3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid has a molecular weight of 499.66 g/mol, XLogP of 5.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[4-methyl-3-(spiro[3,5-dihydro-1,4-benzoxazepine-2,1'-cyclobutane]-4-ylmethyl)phenyl]propanoic acid is sourced from PubChem (CID 145208349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).