(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid

C12H14N2O6 — CID 136825834

IUPAC(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid
SMILESCc1ncc(CO)c(/C=N/[C@@H](CC(=O)O)C(=O)O)c1O
InChIInChI=1S/C12H14N2O6/c1-6-11(18)8(7(5-15)3-13-6)4-14-9(12(19)20)2-10(16)17/h3-4,9,15,18H,2,5H2,1H3,(H,16,17)(H,19,20)/b14-4+/t9-/m0/s1
InChIKeyYQGAPVZGBQNZMO-LPQZUGQSSA-N
MW282.25 g/mol
LogP-0.07
Rot. Bonds6

About (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid

(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid (PubChem CID 136825834) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid
PubChem CID136825834
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid
SMILESCc1ncc(CO)c(/C=N/[C@@H](CC(=O)O)C(=O)O)c1O
InChIInChI=1S/C12H14N2O6/c1-6-11(18)8(7(5-15)3-13-6)4-14-9(12(19)20)2-10(16)17/h3-4,9,15,18H,2,5H2,1H3,(H,16,17)(H,19,20)/b14-4+/t9-/m0/s1
InChIKeyYQGAPVZGBQNZMO-LPQZUGQSSA-N
XLogP-0.07
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid?
The IUPAC name of (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid (CID 136825834) is (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid?
The canonical SMILES for (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid is Cc1ncc(CO)c(/C=N/[C@@H](CC(=O)O)C(=O)O)c1O.
What is the InChIKey of (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid?
The InChIKey is YQGAPVZGBQNZMO-LPQZUGQSSA-N. The full InChI is InChI=1S/C12H14N2O6/c1-6-11(18)8(7(5-15)3-13-6)4-14-9(12(19)20)2-10(16)17/h3-4,9,15,18H,2,5H2,1H3,(H,16,17)(H,19,20)/b14-4+/t9-/m0/s1.
What are the key properties of (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid?
(2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid has a molecular weight of 282.25 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]butanedioic acid is sourced from PubChem (CID 136825834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).