3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

C26H27ClN4O5S — CID 122653222

About 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 122653222) has the molecular formula C26H27ClN4O5S and a molecular weight of 543.05 g/mol. Its IUPAC name is 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
• PubChem CID: 122653222
• Molecular Formula: C26H27ClN4O5S
• Molecular Weight: 543.05 g/mol
• Exact Mass: 542.14
• IUPAC Name: 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
• SMILES: CC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(c3)nnn4C)ccc2Cl)S(O)(O)c2ccccc2O1
• InChI: InChI=1S/C26H27ClN4O5S/c1-16-14-31(37(34,35)25-6-4-3-5-24(25)36-16)15-19-11-17(7-9-21(19)27)20(13-26(32)33)18-8-10-23-22(12-18)28-29-30(23)2/h3-12,16,20,34-35H,13-15H2,1-2H3,(H,32,33)
• InChIKey: VWOWWGMSBIBJBO-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 120.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.05
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?

The IUPAC name of 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 122653222) is 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

What is the SMILES notation for 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?

The canonical SMILES for 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is CC1CN(Cc2cc(C(CC(=O)O)c3ccc4c(c3)nnn4C)ccc2Cl)S(O)(O)c2ccccc2O1.

What is the InChIKey of 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?

The InChIKey is VWOWWGMSBIBJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O5S/c1-16-14-31(37(34,35)25-6-4-3-5-24(25)36-16)15-19-11-17(7-9-21(19)27)20(13-26(32)33)18-8-10-23-22(12-18)28-29-30(23)2/h3-12,16,20,34-35H,13-15H2,1-2H3,(H,32,33).

What are the key properties of 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?

3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 543.05 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 122653222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).