2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide

C26H41IN4O5V — CID 160574202

IUPAC2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide
SMILESCC.CC.CC(=O)NC(CC(=O)c1ccccc1N)C(=O)O.C[C@@H](N)CC(=O)c1ccccc1N.I.[V]
InChIInChI=1S/C12H14N2O4.C10H14N2O.2C2H6.HI.V/c1-7(15)14-10(12(17)18)6-11(16)8-4-2-3-5-9(8)13;1-7(11)6-10(13)8-4-2-3-5-9(8)12;2*1-2;;/h2-5,10H,6,13H2,1H3,(H,14,15)(H,17,18);2-5,7H,6,11-12H2,1H3;2*1-2H3;1H;/t;7-;;;;/m.1..../s1
InChIKeyQBOSEOHIARLQJB-QOZSKIBQSA-N
MW667.49 g/mol
LogP4.29
Rot. Bonds8

About 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide

2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide (PubChem CID 160574202) has the molecular formula C26H41IN4O5V and a molecular weight of 667.49 g/mol. Its IUPAC name is 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide.

Molecular Properties

Compound Name2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide
PubChem CID160574202
Molecular FormulaC26H41IN4O5V
Molecular Weight667.49 g/mol
Exact Mass667.16
IUPAC Name2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide
SMILESCC.CC.CC(=O)NC(CC(=O)c1ccccc1N)C(=O)O.C[C@@H](N)CC(=O)c1ccccc1N.I.[V]
InChIInChI=1S/C12H14N2O4.C10H14N2O.2C2H6.HI.V/c1-7(15)14-10(12(17)18)6-11(16)8-4-2-3-5-9(8)13;1-7(11)6-10(13)8-4-2-3-5-9(8)12;2*1-2;;/h2-5,10H,6,13H2,1H3,(H,14,15)(H,17,18);2-5,7H,6,11-12H2,1H3;2*1-2H3;1H;/t;7-;;;;/m.1..../s1
InChIKeyQBOSEOHIARLQJB-QOZSKIBQSA-N
XLogP4.29
TPSA178.60 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500667.49
LogP ≤ 54.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-4-(2-aminophenyl)-2-(oxaloamino)-4-oxobutanoic acid
CID 54352244
4-(2-aminophenyl)-2-(methylamino)-4-oxobutanoic acid
CID 130357697
(2S)-4-(2-aminophenyl)-2-(bromoamino)-4-oxobutanoic acid
CID 91602941
2-acetamido-4-(2-acetamidophenyl)-4-oxobutanoic acid
CID 71434928
(2S)-2-acetamido-4-(2-amino-5-methylsulfanylphenyl)-4-oxobutanoic acid
CID 167431417
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 59065081
4-(2-aminophenyl)-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid;propane
CID 142212831
2-amino-3-[(3R)-3-aminobutanoyl]benzoic acid
CID 23405622
methyl 4-(2-aminophenyl)-4-oxo-2-(propanoylamino)butanoate
CID 171088537
2-aminobenzoic acid;3-aminobutanamide
CID 175052233
3-amino-1-(2-fluorophenyl)butan-1-one
CID 81462850
(2S)-2-[(2-aminobenzoyl)amino]propanoic acid
CID 25068369

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide?
The IUPAC name of 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide (CID 160574202) is 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide.
What is the SMILES notation for 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide?
The canonical SMILES for 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide is CC.CC.CC(=O)NC(CC(=O)c1ccccc1N)C(=O)O.C[C@@H](N)CC(=O)c1ccccc1N.I.[V].
What is the InChIKey of 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide?
The InChIKey is QBOSEOHIARLQJB-QOZSKIBQSA-N. The full InChI is InChI=1S/C12H14N2O4.C10H14N2O.2C2H6.HI.V/c1-7(15)14-10(12(17)18)6-11(16)8-4-2-3-5-9(8)13;1-7(11)6-10(13)8-4-2-3-5-9(8)12;2*1-2;;/h2-5,10H,6,13H2,1H3,(H,14,15)(H,17,18);2-5,7H,6,11-12H2,1H3;2*1-2H3;1H;/t;7-;;;;/m.1..../s1.
What are the key properties of 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide?
2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide has a molecular weight of 667.49 g/mol, XLogP of 4.29, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-(2-aminophenyl)-4-oxobutanoic acid;(3R)-3-amino-1-(2-aminophenyl)butan-1-one;ethane;vanadium;hydroiodide is sourced from PubChem (CID 160574202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).