3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid

C29H29NO4S — CID 123169644

About 3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid

3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid (PubChem CID 123169644) has the molecular formula C29H29NO4S and a molecular weight of 487.62 g/mol. Its IUPAC name is 3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid.

Molecular Properties

• Compound Name: 3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid
• PubChem CID: 123169644
• Molecular Formula: C29H29NO4S
• Molecular Weight: 487.62 g/mol
• Exact Mass: 487.18
• IUPAC Name: 3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid
• SMILES: Cc1ccc(C(CC(=O)O)c2ccc3c(c2)C(=O)CC3)cc1CN1CC(C)Oc2ccccc2S1
• InChI: InChI=1S/C29H29NO4S/c1-18-7-8-21(24(15-29(32)33)22-10-9-20-11-12-26(31)25(20)14-22)13-23(18)17-30-16-19(2)34-27-5-3-4-6-28(27)35-30/h3-10,13-14,19,24H,11-12,15-17H2,1-2H3,(H,32,33)
• InChIKey: UFUOJGQMHRCRGV-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.62
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid (CID 123169644) is 3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid.

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

The canonical SMILES for 3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid is Cc1ccc(C(CC(=O)O)c2ccc3c(c2)C(=O)CC3)cc1CN1CC(C)Oc2ccccc2S1.

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

The InChIKey is UFUOJGQMHRCRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4S/c1-18-7-8-21(24(15-29(32)33)22-10-9-20-11-12-26(31)25(20)14-22)13-23(18)17-30-16-19(2)34-27-5-3-4-6-28(27)35-30/h3-10,13-14,19,24H,11-12,15-17H2,1-2H3,(H,32,33).

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

3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid has a molecular weight of 487.62 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-3-[(4-methyl-3,4-dihydro-5,1,2-benzoxathiazepin-2-yl)methyl]phenyl]-3-(3-oxo-1,2-dihydroinden-5-yl)propanoic acid is sourced from PubChem (CID 123169644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).