3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid

C29H33NO5S — CID 123638715

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

3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid (PubChem CID 123638715) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid.

Molecular Properties

• Compound Name: 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid
• PubChem CID: 123638715
• Molecular Formula: C29H33NO5S
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.21
• IUPAC Name: 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid
• SMILES: Cc1ccc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc1
• InChI: InChI=1S/C29H33NO5S/c1-20-8-11-23(12-9-20)13-15-25(17-29(31)32)24-14-10-21(2)26(16-24)19-30-18-22(3)35-27-6-4-5-7-28(27)36(30,33)34/h4-12,14,16,22,25H,13,15,17-19H2,1-3H3,(H,31,32)
• InChIKey: BAPMTSPSGNUDMN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid (CID 123638715) is 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid.

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

The canonical SMILES for 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid is Cc1ccc(CCC(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(=O)=O)c2)cc1.

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

The InChIKey is BAPMTSPSGNUDMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-20-8-11-23(12-9-20)13-15-25(17-29(31)32)24-14-10-21(2)26(16-24)19-30-18-22(3)35-27-6-4-5-7-28(27)36(30,33)34/h4-12,14,16,22,25H,13,15,17-19H2,1-3H3,(H,31,32).

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

3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid has a molecular weight of 507.65 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]-5-(4-methylphenyl)pentanoic acid is sourced from PubChem (CID 123638715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).