3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-2-ylpropanoic acid

C25H28N2O5S — CID 118170134

IUPAC3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-2-ylpropanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccccn2)cc1CN1CC(C)Oc2ccccc2S1(O)O
InChIInChI=1S/C25H28N2O5S/c1-17-10-11-19(21(14-25(28)29)22-7-5-6-12-26-22)13-20(17)16-27-15-18(2)32-23-8-3-4-9-24(23)33(27,30)31/h3-13,18,21,30-31H,14-16H2,1-2H3,(H,28,29)
InChIKeyLJRMQDOMWASIAG-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.30
Rot. Bonds6

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

3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-2-ylpropanoic acid (PubChem CID 118170134) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 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-pyridin-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-2-ylpropanoic acid
PubChem CID118170134
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-2-ylpropanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccccn2)cc1CN1CC(C)Oc2ccccc2S1(O)O
InChIInChI=1S/C25H28N2O5S/c1-17-10-11-19(21(14-25(28)29)22-7-5-6-12-26-22)13-20(17)16-27-15-18(2)32-23-8-3-4-9-24(23)33(27,30)31/h3-13,18,21,30-31H,14-16H2,1-2H3,(H,28,29)
InChIKeyLJRMQDOMWASIAG-UHFFFAOYSA-N
XLogP5.30
TPSA103.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-pyridin-2-ylpropanoic 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-pyridin-2-ylpropanoic acid (CID 118170134) is 3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-2-ylpropanoic 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-pyridin-2-ylpropanoic 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-pyridin-2-ylpropanoic acid is Cc1ccc(C(CC(=O)O)c2ccccn2)cc1CN1CC(C)Oc2ccccc2S1(O)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-pyridin-2-ylpropanoic acid?
The InChIKey is LJRMQDOMWASIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-17-10-11-19(21(14-25(28)29)22-7-5-6-12-26-22)13-20(17)16-27-15-18(2)32-23-8-3-4-9-24(23)33(27,30)31/h3-13,18,21,30-31H,14-16H2,1-2H3,(H,28,29).
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-pyridin-2-ylpropanoic acid?
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-pyridin-2-ylpropanoic acid has a molecular weight of 468.58 g/mol, XLogP of 5.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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-pyridin-2-ylpropanoic acid is sourced from PubChem (CID 118170134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).