3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid

C28H34N2O6S — CID 122653403

About 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid

3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid (PubChem CID 122653403) has the molecular formula C28H34N2O6S and a molecular weight of 526.66 g/mol. Its IUPAC name is 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid
• PubChem CID: 122653403
• Molecular Formula: C28H34N2O6S
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.21
• IUPAC Name: 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid
• SMILES: CCCn1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(O)O)c2)cc1=O
• InChI: InChI=1S/C28H34N2O6S/c1-4-12-29-13-11-22(15-27(29)31)24(16-28(32)33)21-10-9-19(2)23(14-21)18-30-17-20(3)36-25-7-5-6-8-26(25)37(30,34)35/h5-11,13-15,20,24,34-35H,4,12,16-18H2,1-3H3,(H,32,33)
• InChIKey: XXAUENSQPGJKJH-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 112.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid?

The IUPAC name of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid (CID 122653403) is 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid.

What is the SMILES notation for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid?

The canonical SMILES for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid is CCCn1ccc(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(O)O)c2)cc1=O.

What is the InChIKey of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid?

The InChIKey is XXAUENSQPGJKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O6S/c1-4-12-29-13-11-22(15-27(29)31)24(16-28(32)33)21-10-9-19(2)23(14-21)18-30-17-20(3)36-25-7-5-6-8-26(25)37(30,34)35/h5-11,13-15,20,24,34-35H,4,12,16-18H2,1-3H3,(H,32,33).

What are the key properties of 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid?

3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid has a molecular weight of 526.66 g/mol, XLogP of 5.48, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-oxo-1-propyl-4-pyridinyl)propanoic acid is sourced from PubChem (CID 122653403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).