3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid

C24H25N3O6S — CID 137386790

IUPAC3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1CCOc2ncccc2S1(=O)=O
InChIInChI=1S/C24H25N3O6S/c1-16-5-6-17(20(14-23(29)30)18-7-9-26(2)22(28)13-18)12-19(16)15-27-10-11-33-24-21(34(27,31)32)4-3-8-25-24/h3-9,12-13,20H,10-11,14-15H2,1-2H3,(H,29,30)
InChIKeyYUUHAXOIQFJBGR-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.28
Rot. Bonds6

About 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid

3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid (PubChem CID 137386790) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid.

Molecular Properties

Compound Name3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
PubChem CID137386790
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid
SMILESCc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1CCOc2ncccc2S1(=O)=O
InChIInChI=1S/C24H25N3O6S/c1-16-5-6-17(20(14-23(29)30)18-7-9-26(2)22(28)13-18)12-19(16)15-27-10-11-33-24-21(34(27,31)32)4-3-8-25-24/h3-9,12-13,20H,10-11,14-15H2,1-2H3,(H,29,30)
InChIKeyYUUHAXOIQFJBGR-UHFFFAOYSA-N
XLogP2.28
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The IUPAC name of 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid (CID 137386790) is 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid.
What is the SMILES notation for 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The canonical SMILES for 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid is Cc1ccc(C(CC(=O)O)c2ccn(C)c(=O)c2)cc1CN1CCOc2ncccc2S1(=O)=O.
What is the InChIKey of 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
The InChIKey is YUUHAXOIQFJBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-16-5-6-17(20(14-23(29)30)18-7-9-26(2)22(28)13-18)12-19(16)15-27-10-11-33-24-21(34(27,31)32)4-3-8-25-24/h3-9,12-13,20H,10-11,14-15H2,1-2H3,(H,29,30).
What are the key properties of 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid?
3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid has a molecular weight of 483.55 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1,1-dioxo-3,4-dihydropyrido[2,3-b][1,4,5]oxathiazepin-2-yl)methyl]-4-methylphenyl]-3-(1-methyl-2-oxo-4-pyridinyl)propanoic acid is sourced from PubChem (CID 137386790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).