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

C10H12N2O3 — CID 142087140

IUPAC(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid
SMILESCc1ccc(/C(O)=C(\N)C(=O)O)c(N)c1
InChIInChI=1S/C10H12N2O3/c1-5-2-3-6(7(11)4-5)9(13)8(12)10(14)15/h2-4,13H,11-12H2,1H3,(H,14,15)/b9-8+
InChIKeyKTRWPTRRCMZWLC-CMDGGOBGSA-N
MW208.22 g/mol
LogP0.85
Rot. Bonds2

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

(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid (PubChem CID 142087140) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid
PubChem CID142087140
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid
SMILESCc1ccc(/C(O)=C(\N)C(=O)O)c(N)c1
InChIInChI=1S/C10H12N2O3/c1-5-2-3-6(7(11)4-5)9(13)8(12)10(14)15/h2-4,13H,11-12H2,1H3,(H,14,15)/b9-8+
InChIKeyKTRWPTRRCMZWLC-CMDGGOBGSA-N
XLogP0.85
TPSA109.57 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.85
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;ethane;yttrium
CID 142087139
2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
CID 145273559
ethane;5-methyl-2-prop-1-en-2-ylaniline
CID 142496238
2-amino-N-ethenyl-4-methylbenzamide
CID 143815920
(2-amino-4-methylphenyl)-pyridin-4-ylmethanone
CID 69388421
[[(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
2-amino-N-(3,3-dimethylbutan-2-yl)-4-methylbenzamide
CID 104829925
methyl 2-amino-4-(2-methoxy-5-methylphenyl)benzoate
CID 82572853
2-amino-N-(2,6-dimethylpiperidin-1-yl)-4-methylbenzamide
CID 83025059
iodo 2-amino-5-methylbenzoate
CID 174945201

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid?
The IUPAC name of (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid (CID 142087140) is (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid.
What is the SMILES notation for (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid?
The canonical SMILES for (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid is Cc1ccc(/C(O)=C(\N)C(=O)O)c(N)c1.
What is the InChIKey of (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid?
The InChIKey is KTRWPTRRCMZWLC-CMDGGOBGSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-5-2-3-6(7(11)4-5)9(13)8(12)10(14)15/h2-4,13H,11-12H2,1H3,(H,14,15)/b9-8+.
What are the key properties of (E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid?
(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.85, 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 is sourced from PubChem (CID 142087140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).