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

C24H27N3O5S — CID 137386774

IUPAC3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid
SMILESCCn1cnc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)c1
InChIInChI=1S/C24H27N3O5S/c1-3-26-15-21(25-16-26)20(13-24(28)29)18-9-8-17(2)19(12-18)14-27-10-11-32-22-6-4-5-7-23(22)33(27,30)31/h4-9,12,15-16,20H,3,10-11,13-14H2,1-2H3,(H,28,29)
InChIKeyHWUQJBNANLYVIU-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.40
Rot. Bonds7

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

3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid (PubChem CID 137386774) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid
PubChem CID137386774
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid
SMILESCCn1cnc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)c1
InChIInChI=1S/C24H27N3O5S/c1-3-26-15-21(25-16-26)20(13-24(28)29)18-9-8-17(2)19(12-18)14-27-10-11-32-22-6-4-5-7-23(22)33(27,30)31/h4-9,12,15-16,20H,3,10-11,13-14H2,1-2H3,(H,28,29)
InChIKeyHWUQJBNANLYVIU-UHFFFAOYSA-N
XLogP3.40
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid with MolForge

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Related Compounds

3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
CID 118169953
3-[5-[2-(dimethylamino)ethyl]-4-fluoro-2-methylphenyl]-3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
CID 137386829
3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-pyridin-3-ylpentanoic acid
CID 137387047
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)propanoic acid
CID 123671316
3-[3-[(1,1-dihydroxy-4-methyl-3,4-dihydro-5,1λ4,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-5-(1-ethylimidazol-4-yl)pentanoic acid
CID 122653309
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-5-(1-ethyltriazol-4-yl)pentanoic acid
CID 159185911
(Z)-1-[amino(ethyl)amino]-3-[1-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-2,2-difluoropropoxy]prop-1-en-2-amine
CID 135136888
3-[4-methyl-3-[[(4R)-4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]phenyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 118170539
3-[3-[(4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(4-isocyano-2-methylphenyl)propanoic acid
CID 140750362
3-(5-methoxy-3-pyridinyl)-3-[4-methyl-3-[(4-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]phenyl]propanoic acid
CID 123358102
3-(4-acetyl-2-methylphenyl)-3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]propanoic acid
CID 118170038
3-[3-[[(4R)-4-ethyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]methyl]-4-methylphenyl]-3-[5-(propan-2-ylcarbamoyl)furan-2-yl]propanoic acid
CID 167150632

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid?
The IUPAC name of 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid (CID 137386774) is 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid?
The canonical SMILES for 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid is CCn1cnc(C(CC(=O)O)c2ccc(C)c(CN3CCOc4ccccc4S3(=O)=O)c2)c1.
What is the InChIKey of 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid?
The InChIKey is HWUQJBNANLYVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-3-26-15-21(25-16-26)20(13-24(28)29)18-9-8-17(2)19(12-18)14-27-10-11-32-22-6-4-5-7-23(22)33(27,30)31/h4-9,12,15-16,20H,3,10-11,13-14H2,1-2H3,(H,28,29).
What are the key properties of 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid?
3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid has a molecular weight of 469.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-ethylimidazol-4-yl)propanoic acid is sourced from PubChem (CID 137386774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).