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

C₃₀H₃₃NO₆S — CID 118170038

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

3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (PubChem CID 118170038) has the molecular formula C₃₀H₃₃NO₆S and a molecular weight of 535.66 g/mol. Its IUPAC name is 3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
• PubChem CID: 118170038
• Molecular Formula: C₃₀H₃₃NO₆S
• Molecular Weight: 535.66 g/mol
• Exact Mass: 535.20
• IUPAC Name: 3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
• SMILES: CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc(C(C)=O)cc3C)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C30H33NO6S/c1-5-25-18-31(38(35,36)29-9-7-6-8-28(29)37-25)17-24-15-23(11-10-19(24)2)27(16-30(33)34)26-13-12-22(21(4)32)14-20(26)3/h6-15,25,27H,5,16-18H2,1-4H3,(H,33,34)/t25-,27?/m1/s1
• InChIKey: FMVABZINBVIDQL-CSMDKSQMSA-N
• XLogP: 5.47
• TPSA: 100.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.66
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid (CID 118170038) is 3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid.

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

The canonical SMILES for 3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc(C(C)=O)cc3C)ccc2C)S(=O)(=O)c2ccccc2O1.

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

The InChIKey is FMVABZINBVIDQL-CSMDKSQMSA-N. The full InChI is InChI=1S/C30H33NO6S/c1-5-25-18-31(38(35,36)29-9-7-6-8-28(29)37-25)17-24-15-23(11-10-19(24)2)27(16-30(33)34)26-13-12-22(21(4)32)14-20(26)3/h6-15,25,27H,5,16-18H2,1-4H3,(H,33,34)/t25-,27?/m1/s1.

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

3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid has a molecular weight of 535.66 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 118170038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118170038 — identifiers, structure, computed properties (public domain)

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