(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium

C12H18N2O3Y — CID 142087139

IUPAC(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium
SMILESCC.Cc1ccc(/C(O)=C(\N)C(=O)O)c(N)c1.[Y]
InChIInChI=1S/C10H12N2O3.C2H6.Y/c1-5-2-3-6(7(11)4-5)9(13)8(12)10(14)15;1-2;/h2-4,13H,11-12H2,1H3,(H,14,15);1-2H3;/b9-8+;;
InChIKeyQSQUASQBHQDKBJ-YEUQMBKVSA-N
MW327.19 g/mol
LogP1.87
Rot. Bonds2

About (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium

(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium (PubChem CID 142087139) has the molecular formula C12H18N2O3Y and a molecular weight of 327.19 g/mol. Its IUPAC name is (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium.

Molecular Properties

Compound Name(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium
PubChem CID142087139
Molecular FormulaC12H18N2O3Y
Molecular Weight327.19 g/mol
Exact Mass327.04
IUPAC Name(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium
SMILESCC.Cc1ccc(/C(O)=C(\N)C(=O)O)c(N)c1.[Y]
InChIInChI=1S/C10H12N2O3.C2H6.Y/c1-5-2-3-6(7(11)4-5)9(13)8(12)10(14)15;1-2;/h2-4,13H,11-12H2,1H3,(H,14,15);1-2H3;/b9-8+;;
InChIKeyQSQUASQBHQDKBJ-YEUQMBKVSA-N
XLogP1.87
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid
CID 142087140
ethane;5-methyl-2-prop-1-en-2-ylaniline
CID 142496238
(2-amino-4-methylphenyl)-pyridin-4-ylmethanone
CID 69388421
2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
CID 145273559
2-amino-N-ethenyl-4-methylbenzamide
CID 143815920
2-(2-amino-5-methylphenyl)-2-iminoacetic acid;ethane
CID 143489753
[[(2-amino-4-methylbenzoyl)amino]-methyl-oxo-λ6-sulfanylidene]tungsten
CID 166038845
2-amino-4-methylbenzoic acid;isocyanatobenzene
CID 159310855
2-amino-N-cyclopropyl-4-methylbenzamide;hydrochloride
CID 141105148
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
2-amino-N-(3,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 104829925
2-amino-N-(2,6-dimethylpiperidin-1-yl)-4-methylbenzamide
CID 83025059

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium?
The IUPAC name of (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium (CID 142087139) is (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium.
What is the SMILES notation for (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium?
The canonical SMILES for (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium is CC.Cc1ccc(/C(O)=C(\N)C(=O)O)c(N)c1.[Y].
What is the InChIKey of (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium?
The InChIKey is QSQUASQBHQDKBJ-YEUQMBKVSA-N. The full InChI is InChI=1S/C10H12N2O3.C2H6.Y/c1-5-2-3-6(7(11)4-5)9(13)8(12)10(14)15;1-2;/h2-4,13H,11-12H2,1H3,(H,14,15);1-2H3;/b9-8+;;.
What are the key properties of (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium?
(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium has a molecular weight of 327.19 g/mol, XLogP of 1.87, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium is sourced from PubChem (CID 142087139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).