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

C4H6Cl2N2O3 — CID 87518642

IUPAC4-amino-2-(dichloroamino)-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)N(Cl)Cl
InChIInChI=1S/C4H6Cl2N2O3/c5-8(6)2(4(10)11)1-3(7)9/h2H,1H2,(H2,7,9)(H,10,11)
InChIKeyFGPDAPUIYBJHAY-UHFFFAOYSA-N
MW201.01 g/mol
LogP-0.08
Rot. Bonds4

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

4-amino-2-(dichloroamino)-4-oxobutanoic acid (PubChem CID 87518642) has the molecular formula C4H6Cl2N2O3 and a molecular weight of 201.01 g/mol. Its IUPAC name is 4-amino-2-(dichloroamino)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-(dichloroamino)-4-oxobutanoic acid
PubChem CID87518642
Molecular FormulaC4H6Cl2N2O3
Molecular Weight201.01 g/mol
Exact Mass199.98
IUPAC Name4-amino-2-(dichloroamino)-4-oxobutanoic acid
SMILESNC(=O)CC(C(=O)O)N(Cl)Cl
InChIInChI=1S/C4H6Cl2N2O3/c5-8(6)2(4(10)11)1-3(7)9/h2H,1H2,(H2,7,9)(H,10,11)
InChIKeyFGPDAPUIYBJHAY-UHFFFAOYSA-N
XLogP-0.08
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.01
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-2-(dichloroamino)-4-oxobutanoic acid 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

5-amino-2-(dichloroamino)-5-oxopentanoic acid
CID 21446182
(2S)-4-amino-2-[carboxy(methyl)amino]-4-oxobutanoic acid
CID 175100388
(2S)-2-(dichloroamino)-3-hydroxypropanoic acid
CID 57128286
(2S)-4-amino-2-[bromo(propanoyl)amino]-4-oxobutanoic acid
CID 88680879
4-amino-2-(N-methylanilino)-4-oxobutanoic acid
CID 175035454
(2S)-4-amino-2-[di(octadecanoyl)amino]-4-oxobutanoic acid
CID 141234039
2-[amino(carbamoyl)amino]butanedioic acid
CID 174439838
(3-amino-1-carboxy-3-oxopropyl)azanium
CID 5460874
bis(2,4-diamino-4-oxobutanoic acid);palladium
CID 3531876
(2R)-2,4-diamino-4-oxobutanoic acid;hydrochloride
CID 135331136
magnesium;(2S)-2,4-diamino-4-oxobutanoic acid;hydride
CID 174719447
(2S)-4-amino-2-[4-hydroxy-N-(2-hydroxyethyl)anilino]-4-oxobutanoic acid
CID 146355907

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(dichloroamino)-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-(dichloroamino)-4-oxobutanoic acid (CID 87518642) is 4-amino-2-(dichloroamino)-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-(dichloroamino)-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-(dichloroamino)-4-oxobutanoic acid is NC(=O)CC(C(=O)O)N(Cl)Cl.
What is the InChIKey of 4-amino-2-(dichloroamino)-4-oxobutanoic acid?
The InChIKey is FGPDAPUIYBJHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6Cl2N2O3/c5-8(6)2(4(10)11)1-3(7)9/h2H,1H2,(H2,7,9)(H,10,11).
What are the key properties of 4-amino-2-(dichloroamino)-4-oxobutanoic acid?
4-amino-2-(dichloroamino)-4-oxobutanoic acid has a molecular weight of 201.01 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(dichloroamino)-4-oxobutanoic acid is sourced from PubChem (CID 87518642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).