(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid

C12H12N2O6 — CID 54352244

IUPAC(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid
SMILESNc1ccccc1C(=O)C[C@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C12H12N2O6/c13-7-4-2-1-3-6(7)9(15)5-8(11(17)18)14-10(16)12(19)20/h1-4,8H,5,13H2,(H,14,16)(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyUGOWOGIRJNLHIL-QMMMGPOBSA-N
MW280.24 g/mol
LogP-0.50
Rot. Bonds5

About (2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid

(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid (PubChem CID 54352244) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is (2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid
PubChem CID54352244
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid
SMILESNc1ccccc1C(=O)C[C@H](NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C12H12N2O6/c13-7-4-2-1-3-6(7)9(15)5-8(11(17)18)14-10(16)12(19)20/h1-4,8H,5,13H2,(H,14,16)(H,17,18)(H,19,20)/t8-/m0/s1
InChIKeyUGOWOGIRJNLHIL-QMMMGPOBSA-N
XLogP-0.50
TPSA146.79 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
CID 91602941
4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
CID 130357697
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 59065081
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
methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate
CID 171088537
4-(2-aminophenyl)-2,4-dioxobutanoic acid
CID 472
2-acetamido-4-(2-acetamidophenyl)-4-oxobutanoic acid
CID 71434928
N-[1-(2-aminophenyl)-1,4-dioxopentan-3-yl]hexadecanamide
CID 171088550
(2R)-4-(2-aminophenyl)-2-azaniumyl-4-oxobutanoate
CID 6971244
(2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid
CID 167431417
4-(2-fluorophenyl)-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 103819661

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid?
The IUPAC name of (2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid (CID 54352244) is (2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid.
What is the SMILES notation for (2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid?
The canonical SMILES for (2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid is Nc1ccccc1C(=O)C[C@H](NC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid?
The InChIKey is UGOWOGIRJNLHIL-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H12N2O6/c13-7-4-2-1-3-6(7)9(15)5-8(11(17)18)14-10(16)12(19)20/h1-4,8H,5,13H2,(H,14,16)(H,17,18)(H,19,20)/t8-/m0/s1.
What are the key properties of (2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid?
(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid has a molecular weight of 280.24 g/mol, XLogP of -0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid is sourced from PubChem (CID 54352244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).