2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium

C20H27N3O8 — CID 26959

IUPAC2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium
SMILESCC[NH+](CC)CCc1cc(-c2cccnc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C14H19N3O.C6H8O7/c1-3-17(4-2)9-7-13-10-14(16-18-13)12-6-5-8-15-11-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,8,10-11H,3-4,7,9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyITQLLNUKISHZLN-UHFFFAOYSA-N
MW437.45 g/mol
LogP-1.38
Rot. Bonds11

About 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium

2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium (PubChem CID 26959) has the molecular formula C20H27N3O8 and a molecular weight of 437.45 g/mol. Its IUPAC name is 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium.

Molecular Properties

Compound Name2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium
PubChem CID26959
Molecular FormulaC20H27N3O8
Molecular Weight437.45 g/mol
Exact Mass437.18
IUPAC Name2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium
SMILESCC[NH+](CC)CCc1cc(-c2cccnc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-]
InChIInChI=1S/C14H19N3O.C6H8O7/c1-3-17(4-2)9-7-13-10-14(16-18-13)12-6-5-8-15-11-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,8,10-11H,3-4,7,9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyITQLLNUKISHZLN-UHFFFAOYSA-N
XLogP-1.38
TPSA178.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 5-1.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium?
The IUPAC name of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium (CID 26959) is 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium.
What is the SMILES notation for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium?
The canonical SMILES for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium is CC[NH+](CC)CCc1cc(-c2cccnc2)no1.O=C(O)CC(O)(CC(=O)O)C(=O)[O-].
What is the InChIKey of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium?
The InChIKey is ITQLLNUKISHZLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O.C6H8O7/c1-3-17(4-2)9-7-13-10-14(16-18-13)12-6-5-8-15-11-12;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-6,8,10-11H,3-4,7,9H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium?
2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium has a molecular weight of 437.45 g/mol, XLogP of -1.38, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;diethyl-[2-(3-pyridin-3-yl-1,2-oxazol-5-yl)ethyl]azanium is sourced from PubChem (CID 26959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).