ChemFOnt: Showing chemical card for 2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid (CFc000161618)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:51:02 UTC

Chemfont ID

CFc000161618

Molecule Identification

Common Name

2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid

Definition

Based on a literature review very few articles have been published on 2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoate	Generator

Chemical Formula

C₁₆H₂₁N₃O₆

Average Molecular Weight

351.359

Monoisotopic Molecular Weight

351.143035408

IUPAC Name

2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid

Traditional Name

2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC(C(=N)NC(C)(C(O)=O)C(C)(C)O)=C(C=C1)C(O)=NC(O)=O

InChI Identifier

InChI=1S/C16H21N3O6/c1-8-5-6-9(12(20)18-14(23)24)10(7-8)11(17)19-16(4,13(21)22)15(2,3)25/h5-7,25H,1-4H3,(H2,17,19)(H,18,20)(H,21,22)(H,23,24)

InChI Key

XPGAUAURZQTPRR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.15 g/L	ALOGPS
logP	0.29	ALOGPS
logP	-0.32	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	1.36	ChemAxon
pKa (Strongest Basic)	8.53	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	163.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.26 m³·mol⁻¹	ChemAxon
Polarizability	34.88 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0181210

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid (CFc000161618)

MOL for CFc000161618 (2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid)

3D MOL for CFc000161618 (2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid)

3D SDF for CFc000161618 (2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid)

3D-SDF for CFc000161618 (2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid)

PDB for CFc000161618 (2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid)

3D PDB for CFc000161618 (2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid)

SMILES for CFc000161618 (2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid)

INCHI for CFc000161618 (2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid)

Structure for CFc000161618 (2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid)

3D Structure for CFc000161618 (2-({2-[(carboxyimino)(hydroxy)methyl]-5-methylphenyl}methanimidamido)-3-hydroxy-2,3-dimethylbutanoic acid)