3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid

C28H29N3O5S — CID 140750351

About 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid

3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid (PubChem CID 140750351) has the molecular formula C28H29N3O5S and a molecular weight of 519.62 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid
• PubChem CID: 140750351
• Molecular Formula: C28H29N3O5S
• Molecular Weight: 519.62 g/mol
• Exact Mass: 519.18
• IUPAC Name: 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid
• SMILES: [C-]#[N+]c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC(CC)Oc4ncccc4S3(=O)=O)c2)c(C)c1
• InChI: InChI=1S/C28H29N3O5S/c1-5-23-17-31(37(34,35)26-7-6-12-30-28(26)36-23)16-21-14-20(9-8-18(21)2)25(15-27(32)33)24-11-10-22(29-4)13-19(24)3/h6-14,23,25H,5,15-17H2,1-3H3,(H,32,33)
• InChIKey: IQNVDSYMCAFJSL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 101.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.62
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid?

The IUPAC name of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid (CID 140750351) is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid.

What is the SMILES notation for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid?

The canonical SMILES for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid is [C-]#[N+]c1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC(CC)Oc4ncccc4S3(=O)=O)c2)c(C)c1.

What is the InChIKey of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid?

The InChIKey is IQNVDSYMCAFJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O5S/c1-5-23-17-31(37(34,35)26-7-6-12-30-28(26)36-23)16-21-14-20(9-8-18(21)2)25(15-27(32)33)24-11-10-22(29-4)13-19(24)3/h6-14,23,25H,5,15-17H2,1-3H3,(H,32,33).

What are the key properties of 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid?

3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid has a molecular weight of 519.62 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid is sourced from PubChem (CID 140750351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).