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

C26H24F3NO5S — CID 118170539

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

3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid (PubChem CID 118170539) has the molecular formula C26H24F3NO5S and a molecular weight of 519.54 g/mol. Its IUPAC name is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
• PubChem CID: 118170539
• Molecular Formula: C26H24F3NO5S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.13
• IUPAC Name: 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2cc(F)c(F)c(F)c2)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O
• InChI: InChI=1S/C26H24F3NO5S/c1-15-7-8-17(20(12-25(31)32)18-10-21(27)26(29)22(28)11-18)9-19(15)14-30-13-16(2)35-23-5-3-4-6-24(23)36(30,33)34/h3-11,16,20H,12-14H2,1-2H3,(H,31,32)/t16-,20?/m1/s1
• InChIKey: FRPGONVMQZYDCC-QRIPLOBPSA-N
• XLogP: 4.99
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid (CID 118170539) is 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid.

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

The canonical SMILES for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid is Cc1ccc(C(CC(=O)O)c2cc(F)c(F)c(F)c2)cc1CN1C[C@@H](C)Oc2ccccc2S1(=O)=O.

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

The InChIKey is FRPGONVMQZYDCC-QRIPLOBPSA-N. The full InChI is InChI=1S/C26H24F3NO5S/c1-15-7-8-17(20(12-25(31)32)18-10-21(27)26(29)22(28)11-18)9-19(15)14-30-13-16(2)35-23-5-3-4-6-24(23)36(30,33)34/h3-11,16,20H,12-14H2,1-2H3,(H,31,32)/t16-,20?/m1/s1.

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

3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid has a molecular weight of 519.54 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid is sourced from PubChem (CID 118170539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).