4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid

C11H14N2O3 — CID 130357697

IUPAC4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
SMILESCNC(CC(=O)c1ccccc1N)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-13-9(11(15)16)6-10(14)7-4-2-3-5-8(7)12/h2-5,9,13H,6,12H2,1H3,(H,15,16)
InChIKeyKXCPNOXPQXMREK-UHFFFAOYSA-N
MW222.24 g/mol
LogP0.51
Rot. Bonds5

About 4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid

4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid (PubChem CID 130357697) has the molecular formula C11H14N2O3 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
PubChem CID130357697
Molecular FormulaC11H14N2O3
Molecular Weight222.24 g/mol
Exact Mass222.10
IUPAC Name4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
SMILESCNC(CC(=O)c1ccccc1N)C(=O)O
InChIInChI=1S/C11H14N2O3/c1-13-9(11(15)16)6-10(14)7-4-2-3-5-8(7)12/h2-5,9,13H,6,12H2,1H3,(H,15,16)
InChIKeyKXCPNOXPQXMREK-UHFFFAOYSA-N
XLogP0.51
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 50.51
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

(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
CID 91602941
(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid
CID 54352244
2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide
CID 160574202
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane
CID 142212831
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 59065081
methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate
CID 171088537
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide
CID 171088550
(2S)-2-[(2-aminobenzoyl)amino]-6-(methylamino)hexanoic acid
CID 57078416
(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
CID 6971244
hydrazine;methyl 4-(2-aminophenyl)-2-[[[4-(2-aminophenyl)-2-methoxycarbonyl-4-oxobutyl]disulfanyl]methyl]-4-oxobutanoate
CID 160688138
1,1'-biphenyl;3-hydroxy-2-(methylamino)propanoic acid
CID 174733531

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid?
The IUPAC name of 4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid (CID 130357697) is 4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid is CNC(CC(=O)c1ccccc1N)C(=O)O.
What is the InChIKey of 4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid?
The InChIKey is KXCPNOXPQXMREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3/c1-13-9(11(15)16)6-10(14)7-4-2-3-5-8(7)12/h2-5,9,13H,6,12H2,1H3,(H,15,16).
What are the key properties of 4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid?
4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid has a molecular weight of 222.24 g/mol, XLogP of 0.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid is sourced from PubChem (CID 130357697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).