3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid

C26H28N2O6S — CID 123358102

About 3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid

3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid (PubChem CID 123358102) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
• PubChem CID: 123358102
• Molecular Formula: C26H28N2O6S
• Molecular Weight: 496.59 g/mol
• Exact Mass: 496.17
• IUPAC Name: 3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
• SMILES: COc1cncc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)c1
• InChI: InChI=1S/C26H28N2O6S/c1-17-8-9-19(23(12-26(29)30)20-11-22(33-3)14-27-13-20)10-21(17)16-28-15-18(2)34-24-6-4-5-7-25(24)35(28,31)32/h4-11,13-14,18,23H,12,15-16H2,1-3H3,(H,29,30)
• InChIKey: RJGYBYWABYITLP-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid (CID 123358102) is 3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid is COc1cncc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)c1.

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

The InChIKey is RJGYBYWABYITLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-17-8-9-19(23(12-26(29)30)20-11-22(33-3)14-27-13-20)10-21(17)16-28-15-18(2)34-24-6-4-5-7-25(24)35(28,31)32/h4-11,13-14,18,23H,12,15-16H2,1-3H3,(H,29,30).

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

3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 496.59 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 123358102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).