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

C28H33NO6S — CID 118170548

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

3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methoxy-2-methylphenyl)propanoic acid (PubChem CID 118170548) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methoxy-2-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methoxy-2-methylphenyl)propanoic acid
• PubChem CID: 118170548
• Molecular Formula: C28H33NO6S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.20
• IUPAC Name: 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methoxy-2-methylphenyl)propanoic acid
• SMILES: COc1cccc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(O)O)c2)c1C
• InChI: InChI=1S/C28H33NO6S/c1-18-12-13-21(24(15-28(30)31)23-8-7-10-25(34-4)20(23)3)14-22(18)17-29-16-19(2)35-26-9-5-6-11-27(26)36(29,32)33/h5-14,19,24,32-33H,15-17H2,1-4H3,(H,30,31)/t19-,24?/m1/s1
• InChIKey: QGQSMCAIJBCHPS-PHSANKKPSA-N
• XLogP: 6.23
• TPSA: 99.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methoxy-2-methylphenyl)propanoic acid (CID 118170548) is 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methoxy-2-methylphenyl)propanoic acid.

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

The canonical SMILES for 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methoxy-2-methylphenyl)propanoic acid is COc1cccc(C(CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(O)O)c2)c1C.

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

The InChIKey is QGQSMCAIJBCHPS-PHSANKKPSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-18-12-13-21(24(15-28(30)31)23-8-7-10-25(34-4)20(23)3)14-22(18)17-29-16-19(2)35-26-9-5-6-11-27(26)36(29,32)33/h5-14,19,24,32-33H,15-17H2,1-4H3,(H,30,31)/t19-,24?/m1/s1.

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

3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methoxy-2-methylphenyl)propanoic acid has a molecular weight of 511.64 g/mol, XLogP of 6.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(4R)-1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-(3-methoxy-2-methylphenyl)propanoic acid is sourced from PubChem (CID 118170548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).