3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid

C27H31N5O5S — CID 118170848

About 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid

3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid (PubChem CID 118170848) has the molecular formula C27H31N5O5S and a molecular weight of 537.64 g/mol. Its IUPAC name is 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
• PubChem CID: 118170848
• Molecular Formula: C27H31N5O5S
• Molecular Weight: 537.64 g/mol
• Exact Mass: 537.20
• IUPAC Name: 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2cnc3c(nnn3C)c2C)cc1CN1CC(C)Oc2ccccc2S1(O)O
• InChI: InChI=1S/C27H31N5O5S/c1-16-9-10-19(21(12-25(33)34)22-13-28-27-26(18(22)3)29-30-31(27)4)11-20(16)15-32-14-17(2)37-23-7-5-6-8-24(23)38(32,35)36/h5-11,13,17,21,35-36H,12,14-15H2,1-4H3,(H,33,34)
• InChIKey: FAFSWYRFFYRSGU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 133.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.64
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?

The IUPAC name of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid (CID 118170848) is 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid.

What is the SMILES notation for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?

The canonical SMILES for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid is Cc1ccc(C(CC(=O)O)c2cnc3c(nnn3C)c2C)cc1CN1CC(C)Oc2ccccc2S1(O)O.

What is the InChIKey of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?

The InChIKey is FAFSWYRFFYRSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O5S/c1-16-9-10-19(21(12-25(33)34)22-13-28-27-26(18(22)3)29-30-31(27)4)11-20(16)15-32-14-17(2)37-23-7-5-6-8-24(23)38(32,35)36/h5-11,13,17,21,35-36H,12,14-15H2,1-4H3,(H,33,34).

What are the key properties of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid?

3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid has a molecular weight of 537.64 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(3,7-dimethyltriazolo[4,5-b]pyridin-6-yl)propanoic acid is sourced from PubChem (CID 118170848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).