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

C30H35FN2O5S — CID 137386829

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

3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 137386829) has the molecular formula C30H35FN2O5S and a molecular weight of 554.68 g/mol. Its IUPAC name is 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
• PubChem CID: 137386829
• Molecular Formula: C30H35FN2O5S
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.23
• IUPAC Name: 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2cc(CCN(C)C)c(F)cc2C)cc1CN1CCOc2ccccc2S1(=O)=O
• InChI: InChI=1S/C30H35FN2O5S/c1-20-9-10-22(16-24(20)19-33-13-14-38-28-7-5-6-8-29(28)39(33,36)37)26(18-30(34)35)25-17-23(11-12-32(3)4)27(31)15-21(25)2/h5-10,15-17,26H,11-14,18-19H2,1-4H3,(H,34,35)
• InChIKey: IOFAJVMIPCXGPX-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 137386829) is 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

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

The canonical SMILES for 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is Cc1ccc(C(CC(=O)O)c2cc(CCN(C)C)c(F)cc2C)cc1CN1CCOc2ccccc2S1(=O)=O.

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

The InChIKey is IOFAJVMIPCXGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN2O5S/c1-20-9-10-22(16-24(20)19-33-13-14-38-28-7-5-6-8-29(28)39(33,36)37)26(18-30(34)35)25-17-23(11-12-32(3)4)27(31)15-21(25)2/h5-10,15-17,26H,11-14,18-19H2,1-4H3,(H,34,35).

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

3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 554.68 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 137386829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).