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

C27H32N2O6S — CID 118169817

IUPAC3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid
SMILESCOc1cnc(C)c(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(O)O)c2)c1
InChIInChI=1S/C27H32N2O6S/c1-17-9-10-20(24(13-27(30)31)23-12-22(34-4)14-28-19(23)3)11-21(17)16-29-15-18(2)35-25-7-5-6-8-26(25)36(29,32)33/h5-12,14,18,24,32-33H,13,15-16H2,1-4H3,(H,30,31)
InChIKeyVZNWTHGFQGNYPF-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.62
Rot. Bonds7

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

3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid (PubChem CID 118169817) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 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-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid
PubChem CID118169817
Molecular FormulaC27H32N2O6S
Molecular Weight512.63 g/mol
Exact Mass512.20
IUPAC Name3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid
SMILESCOc1cnc(C)c(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(O)O)c2)c1
InChIInChI=1S/C27H32N2O6S/c1-17-9-10-20(24(13-27(30)31)23-12-22(34-4)14-28-19(23)3)11-21(17)16-29-15-18(2)35-25-7-5-6-8-26(25)36(29,32)33/h5-12,14,18,24,32-33H,13,15-16H2,1-4H3,(H,30,31)
InChIKeyVZNWTHGFQGNYPF-UHFFFAOYSA-N
XLogP5.62
TPSA112.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

US10144731, Example 161
CID 118169812
US10144731, Example 81
CID 118170726
US10144731, Example 169
CID 118170785
US10144731, Example 230
CID 122653388
4-[5-[[2-(4-Cyclopropylphenyl)-5-fluorophenyl]methoxy]-2-pyridinyl]butanoic acid
CID 118326609
5-[3-(5-Nonoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
CID 139802575
5-[3-(5-Heptoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
CID 139802583
5-[3-(5-Pentadecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
CID 139802595
5-[3-(5-Heptoxy-2-pyridinyl)-4-phenylphenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
CID 139802598
5-[4-Phenyl-3-(5-undecoxy-2-pyridinyl)phenyl]-7-(1,1,1-trifluoropropan-2-yloxy)heptanoic acid
CID 139802599
5-[4-Phenyl-3-(5-tridecoxy-2-pyridinyl)phenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
CID 139802601
5-[3-(5-Dodecoxy-2-pyridinyl)-4-phenylphenyl]-8-(1,1,1-trifluoropropan-2-yloxy)octanoic acid
CID 139802602

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-(5-methoxy-2-methyl-3-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-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid (CID 118169817) is 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-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-(5-methoxy-2-methyl-3-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-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid is COc1cnc(C)c(C(CC(=O)O)c2ccc(C)c(CN3CC(C)Oc4ccccc4S3(O)O)c2)c1.
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-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid?
The InChIKey is VZNWTHGFQGNYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-17-9-10-20(24(13-27(30)31)23-12-22(34-4)14-28-19(23)3)11-21(17)16-29-15-18(2)35-25-7-5-6-8-26(25)36(29,32)33/h5-12,14,18,24,32-33H,13,15-16H2,1-4H3,(H,30,31).
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-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid?
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid has a molecular weight of 512.63 g/mol, XLogP of 5.62, 7 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-(5-methoxy-2-methyl-3-pyridinyl)propanoic acid is sourced from PubChem (CID 118169817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).