4-amino-4-oxo-2-(sulfinoamino)butanoic acid

C4H8N2O5S — CID 59974957

IUPAC4-amino-4-oxo-2-(sulfinoamino)butanoic acid
SMILESNC(=O)CC(NS(=O)O)C(=O)O
InChIInChI=1S/C4H8N2O5S/c5-3(7)1-2(4(8)9)6-12(10)11/h2,6H,1H2,(H2,5,7)(H,8,9)(H,10,11)
InChIKeyYGSGXJKVNFSYHK-UHFFFAOYSA-N
MW196.18 g/mol
LogP-1.96
Rot. Bonds5

About 4-amino-4-oxo-2-(sulfinoamino)butanoic acid

4-amino-4-oxo-2-(sulfinoamino)butanoic acid (PubChem CID 59974957) has the molecular formula C4H8N2O5S and a molecular weight of 196.18 g/mol. Its IUPAC name is 4-amino-4-oxo-2-(sulfinoamino)butanoic acid.

Molecular Properties

Compound Name4-amino-4-oxo-2-(sulfinoamino)butanoic acid
PubChem CID59974957
Molecular FormulaC4H8N2O5S
Molecular Weight196.18 g/mol
Exact Mass196.02
IUPAC Name4-amino-4-oxo-2-(sulfinoamino)butanoic acid
SMILESNC(=O)CC(NS(=O)O)C(=O)O
InChIInChI=1S/C4H8N2O5S/c5-3(7)1-2(4(8)9)6-12(10)11/h2,6H,1H2,(H2,5,7)(H,8,9)(H,10,11)
InChIKeyYGSGXJKVNFSYHK-UHFFFAOYSA-N
XLogP-1.96
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.18
LogP ≤ 5-1.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-amino-4-oxo-2-(sulfinoamino)butanoic 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

2-[[(1R)-3-amino-1-carboxy-3-oxopropyl]amino]butanedioic acid
CID 132518593
4-amino-2-(2-chloroethylamino)-4-oxobutanoic acid
CID 78061847
4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoic acid
CID 61156639
4-amino-2-(ethylcarbamoylamino)-4-oxobutanoic acid
CID 43164836
(2S)-4-amino-4-oxo-2-(propan-2-ylcarbamoylamino)butanoic acid
CID 28737850
(2S)-4-amino-2-(2,2-dimethylpropanoylamino)-4-oxobutanoic acid
CID 30053119
(2S)-1,4-dihydroxy-1,4-dioxo-2-(sulfinatoamino)butane
CID 174452420
(2S)-4-amino-4-oxo-2-(piperidine-1-carbonylamino)butanoic acid
CID 63716218
(2R)-4-amino-4-oxo-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 103870279
4-amino-2-[(2-amino-3-hydroxypropanoyl)amino]-4-oxobutanoic acid
CID 13071897
(2S)-4-amino-2-[(4-amino-4-oxobutan-2-yl)carbamoylamino]-4-oxobutanoic acid
CID 104870476
(2S)-4-amino-4-oxo-2-(propan-2-ylsulfonylamino)butanoic acid
CID 63715580

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-oxo-2-(sulfinoamino)butanoic acid?
The IUPAC name of 4-amino-4-oxo-2-(sulfinoamino)butanoic acid (CID 59974957) is 4-amino-4-oxo-2-(sulfinoamino)butanoic acid.
What is the SMILES notation for 4-amino-4-oxo-2-(sulfinoamino)butanoic acid?
The canonical SMILES for 4-amino-4-oxo-2-(sulfinoamino)butanoic acid is NC(=O)CC(NS(=O)O)C(=O)O.
What is the InChIKey of 4-amino-4-oxo-2-(sulfinoamino)butanoic acid?
The InChIKey is YGSGXJKVNFSYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O5S/c5-3(7)1-2(4(8)9)6-12(10)11/h2,6H,1H2,(H2,5,7)(H,8,9)(H,10,11).
What are the key properties of 4-amino-4-oxo-2-(sulfinoamino)butanoic acid?
4-amino-4-oxo-2-(sulfinoamino)butanoic acid has a molecular weight of 196.18 g/mol, XLogP of -1.96, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-oxo-2-(sulfinoamino)butanoic acid is sourced from PubChem (CID 59974957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).