3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid

C29H38N4O6S — CID 146437772

About 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid

3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid (PubChem CID 146437772) has the molecular formula C29H38N4O6S and a molecular weight of 570.71 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
• PubChem CID: 146437772
• Molecular Formula: C29H38N4O6S
• Molecular Weight: 570.71 g/mol
• Exact Mass: 570.25
• IUPAC Name: 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid
• SMILES: CCCn1cc(COC(c2ccc(C)c(CN3CC(CC)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1
• InChI: InChI=1S/C29H38N4O6S/c1-6-14-32-17-23(30-31-32)19-38-27(29(4,5)28(34)35)21-13-12-20(3)22(15-21)16-33-18-24(7-2)39-25-10-8-9-11-26(25)40(33,36)37/h8-13,15,17,24,27H,6-7,14,16,18-19H2,1-5H3,(H,34,35)
• InChIKey: SMWOETNUBXEWEQ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.71
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?

The IUPAC name of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid (CID 146437772) is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid.

What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?

The canonical SMILES for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid is CCCn1cc(COC(c2ccc(C)c(CN3CC(CC)Oc4ccccc4S3(=O)=O)c2)C(C)(C)C(=O)O)nn1.

What is the InChIKey of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?

The InChIKey is SMWOETNUBXEWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O6S/c1-6-14-32-17-23(30-31-32)19-38-27(29(4,5)28(34)35)21-13-12-20(3)22(15-21)16-33-18-24(7-2)39-25-10-8-9-11-26(25)40(33,36)37/h8-13,15,17,24,27H,6-7,14,16,18-19H2,1-5H3,(H,34,35).

What are the key properties of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid?

3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid has a molecular weight of 570.71 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-dimethyl-3-[(1-propyltriazol-4-yl)methoxy]propanoic acid is sourced from PubChem (CID 146437772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).