3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

C28H33N3O5S — CID 144867412

About 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 144867412) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
• PubChem CID: 144867412
• Molecular Formula: C28H33N3O5S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.21
• IUPAC Name: 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
• SMILES: CNc1c(N)cc(C(CC(=O)O)c2ccc(C)c(CN3CCCc4ccccc4S3(=O)=O)c2)cc1OC
• InChI: InChI=1S/C28H33N3O5S/c1-18-10-11-20(23(16-27(32)33)21-14-24(29)28(30-2)25(15-21)36-3)13-22(18)17-31-12-6-8-19-7-4-5-9-26(19)37(31,34)35/h4-5,7,9-11,13-15,23,30H,6,8,12,16-17,29H2,1-3H3,(H,32,33)
• InChIKey: VHNWLNOHZRTGEJ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 121.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

The IUPAC name of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 144867412) is 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

What is the SMILES notation for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

The canonical SMILES for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is CNc1c(N)cc(C(CC(=O)O)c2ccc(C)c(CN3CCCc4ccccc4S3(=O)=O)c2)cc1OC.

What is the InChIKey of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

The InChIKey is VHNWLNOHZRTGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-18-10-11-20(23(16-27(32)33)21-14-24(29)28(30-2)25(15-21)36-3)13-22(18)17-31-12-6-8-19-7-4-5-9-26(19)37(31,34)35/h4-5,7,9-11,13-15,23,30H,6,8,12,16-17,29H2,1-3H3,(H,32,33).

What are the key properties of 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?

3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 523.66 g/mol, XLogP of 4.37, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-amino-5-methoxy-4-(methylamino)phenyl]-3-[3-[(1,1-dioxo-4,5-dihydro-3H-1λ6,2-benzothiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 144867412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).