3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

C28H31N3O5S — CID 122653387

IUPAC3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3C)ccc2C)S(O)(O)c2cccnc2O1
InChIInChI=1S/C28H31N3O5S/c1-4-23-17-31(37(34,35)26-6-5-11-30-28(26)36-23)16-22-13-21(9-7-18(22)2)25(14-27(32)33)24-10-8-20(15-29)12-19(24)3/h5-13,23,25,34-35H,4,14,16-17H2,1-3H3,(H,32,33)
InChIKeySMUFBEUPUVIIFL-UHFFFAOYSA-N
MW521.64 g/mol
LogP5.87
Rot. Bonds7

About 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid

3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (PubChem CID 122653387) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
PubChem CID122653387
Molecular FormulaC28H31N3O5S
Molecular Weight521.64 g/mol
Exact Mass521.20
IUPAC Name3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid
SMILESCCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3C)ccc2C)S(O)(O)c2cccnc2O1
InChIInChI=1S/C28H31N3O5S/c1-4-23-17-31(37(34,35)26-6-5-11-30-28(26)36-23)16-22-13-21(9-7-18(22)2)25(14-27(32)33)24-10-8-20(15-29)12-19(24)3/h5-13,23,25,34-35H,4,14,16-17H2,1-3H3,(H,32,33)
InChIKeySMUFBEUPUVIIFL-UHFFFAOYSA-N
XLogP5.87
TPSA126.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.64
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The IUPAC name of 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid (CID 122653387) is 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid.
What is the SMILES notation for 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The canonical SMILES for 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is CCC1CN(Cc2cc(C(CC(=O)O)c3ccc(C#N)cc3C)ccc2C)S(O)(O)c2cccnc2O1.
What is the InChIKey of 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
The InChIKey is SMUFBEUPUVIIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-4-23-17-31(37(34,35)26-6-5-11-30-28(26)36-23)16-22-13-21(9-7-18(22)2)25(14-27(32)33)24-10-8-20(15-29)12-19(24)3/h5-13,23,25,34-35H,4,14,16-17H2,1-3H3,(H,32,33).
What are the key properties of 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid?
3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid has a molecular weight of 521.64 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyano-2-methylphenyl)-3-[3-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]propanoic acid is sourced from PubChem (CID 122653387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).