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

C29H30N2O5S — CID 140750362

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

3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid (PubChem CID 140750362) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid
• PubChem CID: 140750362
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-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)Oc4ccccc4S3(=O)=O)c2)c(C)c1
• InChI: InChI=1S/C29H30N2O5S/c1-5-24-18-31(37(34,35)28-9-7-6-8-27(28)36-24)17-22-15-21(11-10-19(22)2)26(16-29(32)33)25-13-12-23(30-4)14-20(25)3/h6-15,24,26H,5,16-18H2,1-3H3,(H,32,33)
• InChIKey: AWMCAWXOCBKSBN-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 88.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid (CID 140750362) is 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-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-dihydro-5,1λ6,2-benzoxathiazepin-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)Oc4ccccc4S3(=O)=O)c2)c(C)c1.

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

The InChIKey is AWMCAWXOCBKSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-5-24-18-31(37(34,35)28-9-7-6-8-27(28)36-24)17-22-15-21(11-10-19(22)2)26(16-29(32)33)25-13-12-23(30-4)14-20(25)3/h6-15,24,26H,5,16-18H2,1-3H3,(H,32,33).

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

3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid has a molecular weight of 518.64 g/mol, XLogP of 5.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid is sourced from PubChem (CID 140750362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).