2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid

C17H18N2O5 — CID 135437238

IUPAC2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
SMILESCc1ncc(CO)c(/C=N/C(O)(Cc2ccccc2)C(=O)O)c1O
InChIInChI=1S/C17H18N2O5/c1-11-15(21)14(13(10-20)8-18-11)9-19-17(24,16(22)23)7-12-5-3-2-4-6-12/h2-6,8-9,20-21,24H,7,10H2,1H3,(H,22,23)/b19-9+
InChIKeyNLIOFDDGTAHMJJ-DJKKODMXSA-N
MW330.34 g/mol
LogP1.02
Rot. Bonds6

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

2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid (PubChem CID 135437238) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
PubChem CID135437238
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid
SMILESCc1ncc(CO)c(/C=N/C(O)(Cc2ccccc2)C(=O)O)c1O
InChIInChI=1S/C17H18N2O5/c1-11-15(21)14(13(10-20)8-18-11)9-19-17(24,16(22)23)7-12-5-3-2-4-6-12/h2-6,8-9,20-21,24H,7,10H2,1H3,(H,22,23)/b19-9+
InChIKeyNLIOFDDGTAHMJJ-DJKKODMXSA-N
XLogP1.02
TPSA123.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid with MolForge

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Related Compounds

[(2S)-1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135828857
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-1-phenylmethanesulfonamide;hydrochloride
CID 163327920
4-amino-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 2642189
2-bromo-N-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 3257549
4-[(4-aminophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 146020844
4-[(2-bromophenyl)iminomethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 135630898
N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-2-phenoxybenzamide
CID 135804202
5-(hydroxymethyl)-2-methyl-4-(2-phenylsulfanylethyliminomethyl)pyridin-3-ol
CID 135829014
4-ethyl-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135673771
5-(hydroxymethyl)-2-methyl-4-(2-methylpropyliminomethyl)pyridin-3-ol
CID 137100245
5-(hydroxymethyl)-2-methyl-4-(pyridin-2-ylmethyliminomethyl)pyridin-3-ol
CID 135828521
3-hydroxy-N-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]benzamide
CID 135852735

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid?
The IUPAC name of 2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid (CID 135437238) is 2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for 2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid is Cc1ncc(CO)c(/C=N/C(O)(Cc2ccccc2)C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid?
The InChIKey is NLIOFDDGTAHMJJ-DJKKODMXSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11-15(21)14(13(10-20)8-18-11)9-19-17(24,16(22)23)7-12-5-3-2-4-6-12/h2-6,8-9,20-21,24H,7,10H2,1H3,(H,22,23)/b19-9+.
What are the key properties of 2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid?
2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid has a molecular weight of 330.34 g/mol, XLogP of 1.02, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[(E)-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 135437238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).