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

C29H34N2O7S — CID 167150632

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

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid (PubChem CID 167150632) has the molecular formula C29H34N2O7S and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid
• PubChem CID: 167150632
• Molecular Formula: C29H34N2O7S
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.21
• IUPAC Name: 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid
• SMILES: CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc(C(=O)NC(C)C)o3)ccc2C)S(=O)(=O)c2ccccc2O1
• InChI: InChI=1S/C29H34N2O7S/c1-5-22-17-31(39(35,36)27-9-7-6-8-25(27)37-22)16-21-14-20(11-10-19(21)4)23(15-28(32)33)24-12-13-26(38-24)29(34)30-18(2)3/h6-14,18,22-23H,5,15-17H2,1-4H3,(H,30,34)(H,32,33)/t22-,23?/m1/s1
• InChIKey: UNMMQWWJOIXMJG-WTQRLHSKSA-N
• XLogP: 4.69
• TPSA: 126.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid (CID 167150632) is 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid.

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

The canonical SMILES for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid is CC[C@@H]1CN(Cc2cc(C(CC(=O)O)c3ccc(C(=O)NC(C)C)o3)ccc2C)S(=O)(=O)c2ccccc2O1.

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

The InChIKey is UNMMQWWJOIXMJG-WTQRLHSKSA-N. The full InChI is InChI=1S/C29H34N2O7S/c1-5-22-17-31(39(35,36)27-9-7-6-8-25(27)37-22)16-21-14-20(11-10-19(21)4)23(15-28(32)33)24-12-13-26(38-24)29(34)30-18(2)3/h6-14,18,22-23H,5,15-17H2,1-4H3,(H,30,34)(H,32,33)/t22-,23?/m1/s1.

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

3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid has a molecular weight of 554.67 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid is sourced from PubChem (CID 167150632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).