3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid

C28H30N4O6S — CID 122653376

About 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid

3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid (PubChem CID 122653376) has the molecular formula C28H30N4O6S and a molecular weight of 550.64 g/mol. Its IUPAC name is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
• PubChem CID: 122653376
• Molecular Formula: C28H30N4O6S
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.19
• IUPAC Name: 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
• SMILES: COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C(C)COc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
• InChI: InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)15-32-18(2)16-38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34)
• InChIKey: OSZJZIMGVAMBKO-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 123.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The IUPAC name of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid (CID 122653376) is 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid.

What is the SMILES notation for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The canonical SMILES for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid is COc1cc(C(CC(=O)O)c2ccc(C)c(CN3C(C)COc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12.

What is the InChIKey of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid?

The InChIKey is OSZJZIMGVAMBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6S/c1-17-9-10-19(22(14-27(33)34)20-12-23-28(25(13-20)37-4)31(3)30-29-23)11-21(17)15-32-18(2)16-38-24-7-5-6-8-26(24)39(32,35)36/h5-13,18,22H,14-16H2,1-4H3,(H,33,34).

What are the key properties of 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid?

3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid has a molecular weight of 550.64 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(7-methoxy-1-methylbenzotriazol-5-yl)-3-[4-methyl-3-[(3-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid is sourced from PubChem (CID 122653376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).