tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid

C69H80N4O16 — CID 91322526

IUPACtert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CCC(=O)c1ncc(O)cc1O.Cc1cnc(C(=O)CCC(=O)OC(C)(C)C)c(OCc2ccccc2)c1.Cc1cnc(C(=O)CCC(=O)OC(C)(C)C)c(OCc2ccccc2)c1.Cc1cnc(C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/2C21H25NO4.C14H13NO3.C13H17NO5/c2*1-15-12-18(25-14-16-8-6-5-7-9-16)20(22-13-15)17(23)10-11-19(24)26-21(2,3)4;1-10-7-12(13(14(16)17)15-8-10)18-9-11-5-3-2-4-6-11;1-13(2,3)19-11(18)5-4-9(16)12-10(17)6-8(15)7-14-12/h2*5-9,12-13H,10-11,14H2,1-4H3;2-8H,9H2,1H3,(H,16,17);6-7,15,17H,4-5H2,1-3H3
InChIKeyNREHIETUFKWCEY-UHFFFAOYSA-N
MW1221.41 g/mol
LogP13.01
Rot. Bonds22

About tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid

tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid (PubChem CID 91322526) has the molecular formula C69H80N4O16 and a molecular weight of 1221.41 g/mol. Its IUPAC name is tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid
PubChem CID91322526
Molecular FormulaC69H80N4O16
Molecular Weight1221.41 g/mol
Exact Mass1220.56
IUPAC Nametert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CCC(=O)c1ncc(O)cc1O.Cc1cnc(C(=O)CCC(=O)OC(C)(C)C)c(OCc2ccccc2)c1.Cc1cnc(C(=O)CCC(=O)OC(C)(C)C)c(OCc2ccccc2)c1.Cc1cnc(C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/2C21H25NO4.C14H13NO3.C13H17NO5/c2*1-15-12-18(25-14-16-8-6-5-7-9-16)20(22-13-15)17(23)10-11-19(24)26-21(2,3)4;1-10-7-12(13(14(16)17)15-8-10)18-9-11-5-3-2-4-6-11;1-13(2,3)19-11(18)5-4-9(16)12-10(17)6-8(15)7-14-12/h2*5-9,12-13H,10-11,14H2,1-4H3;2-8H,9H2,1H3,(H,16,17);6-7,15,17H,4-5H2,1-3H3
InChIKeyNREHIETUFKWCEY-UHFFFAOYSA-N
XLogP13.01
TPSA287.12 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001221.41
LogP ≤ 513.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid?
The IUPAC name of tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid (CID 91322526) is tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid.
What is the SMILES notation for tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid?
The canonical SMILES for tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid is CC(C)(C)OC(=O)CCC(=O)c1ncc(O)cc1O.Cc1cnc(C(=O)CCC(=O)OC(C)(C)C)c(OCc2ccccc2)c1.Cc1cnc(C(=O)CCC(=O)OC(C)(C)C)c(OCc2ccccc2)c1.Cc1cnc(C(=O)O)c(OCc2ccccc2)c1.
What is the InChIKey of tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid?
The InChIKey is NREHIETUFKWCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H25NO4.C14H13NO3.C13H17NO5/c2*1-15-12-18(25-14-16-8-6-5-7-9-16)20(22-13-15)17(23)10-11-19(24)26-21(2,3)4;1-10-7-12(13(14(16)17)15-8-10)18-9-11-5-3-2-4-6-11;1-13(2,3)19-11(18)5-4-9(16)12-10(17)6-8(15)7-14-12/h2*5-9,12-13H,10-11,14H2,1-4H3;2-8H,9H2,1H3,(H,16,17);6-7,15,17H,4-5H2,1-3H3.
What are the key properties of tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid?
tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid has a molecular weight of 1221.41 g/mol, XLogP of 13.01, 22 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3,5-dihydroxy-2-pyridinyl)-4-oxobutanoate;bis(tert-butyl 4-(5-methyl-3-phenylmethoxy-2-pyridinyl)-4-oxobutanoate);5-methyl-3-phenylmethoxypyridine-2-carboxylic acid is sourced from PubChem (CID 91322526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).