2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid

C11H14N2O3 — CID 145273559

IUPAC2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(N)C(=O)O)c(N)c1
InChIInChI=1S/C11H14N2O3/c1-6-2-3-7(8(12)4-6)10(14)5-9(13)11(15)16/h2-4,9H,5,12-13H2,1H3,(H,15,16)
InChIKeyXADRZFKOQUFYOA-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.56
Rot. Bonds4

About 2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid

2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid (PubChem CID 145273559) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
PubChem CID145273559
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(N)C(=O)O)c(N)c1
InChIInChI=1S/C11H14N2O3/c1-6-2-3-7(8(12)4-6)10(14)5-9(13)11(15)16/h2-4,9H,5,12-13H2,1H3,(H,15,16)
InChIKeyXADRZFKOQUFYOA-UHFFFAOYSA-N
XLogP0.56
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(2-amino-4-chlorophenyl)-N,N-dimethyl-4-oxobutanamide
CID 126673148
(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid
CID 142087140
(2S)-2-amino-4-(2-amino-4-chlorophenyl)-2-deuterio-4-oxobutanoic acid
CID 140931095
propyl 2-amino-4-(2-amino-4-chlorophenyl)-4-oxobutanoate
CID 126673392
2-amino-4-(2-amino-3,5-diiodophenyl)-4-oxobutanoic acid
CID 118145991
tert-butyl 2-amino-4-(2-methoxy-4-methylphenyl)-4-oxobutanoate
CID 83224632
(2S)-2-amino-4-(2-amino-4-chloro-3,5,6-trideuteriophenyl)-4-oxobutanoic acid
CID 140931102
2,4-diamino-4-(6-methylnaphthalen-2-yl)butanoic acid
CID 116942743
1-(2-amino-5-methylphenyl)-4-methylpentan-1-one
CID 116581267
(E)-2-amino-3-(2-amino-4-methylphenyl)-3-hydroxyprop-2-enoic acid;ethane;yttrium
CID 142087139
(2S)-2-amino-4-(2,5-dichlorothiophen-3-yl)-4-oxobutanoic acid
CID 106702681
2-acetylsulfanyl-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
CID 13476437

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid (CID 145273559) is 2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid is Cc1ccc(C(=O)CC(N)C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid?
The InChIKey is XADRZFKOQUFYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-6-2-3-7(8(12)4-6)10(14)5-9(13)11(15)16/h2-4,9H,5,12-13H2,1H3,(H,15,16).
What are the key properties of 2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid?
2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2-amino-4-methylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 145273559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).