(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid

C5H11NO4S — CID 87269136

IUPAC(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NOO)C(=O)O
InChIInChI=1S/C5H11NO4S/c1-11-3-2-4(5(7)8)6-10-9/h4,6,9H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyRVNMUZRZQJVFKH-BYPYZUCNSA-N
MW181.21 g/mol
LogP0.19
Rot. Bonds6

About (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid

(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid (PubChem CID 87269136) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid
PubChem CID87269136
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@H](NOO)C(=O)O
InChIInChI=1S/C5H11NO4S/c1-11-3-2-4(5(7)8)6-10-9/h4,6,9H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
InChIKeyRVNMUZRZQJVFKH-BYPYZUCNSA-N
XLogP0.19
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic 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

(2S)-2-(methoxyamino)-4-methylsulfanylbutanoic acid
CID 154085553
4-methylsulfanyl-2-(oxidoamino)butanoic acid
CID 22493019
(2S)-2-(methylamino)-4-methylsulfanylbutanoic acid
CID 6451891
(2S)-4-methylsulfanyl-2-(methylsulfanylamino)butanoic acid
CID 54567082
2-(hydroxyamino)-4-methylsulfanylbutanoic acid;nickel
CID 174611803
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
(2S)-2-(carboxyamino)-4-methylsulfanylbutanoic acid;zinc
CID 174928260
(2S)-2-[[(1S)-1-carboxy-3-methylsulfanylpropyl]sulfinamoylamino]-4-methylsulfanylbutanoic acid
CID 88722739
CID 170843089
CID 170843089
(2S)-2-(hydroxymethylamino)-4-methylsulfanylbutanoic acid;zinc
CID 174699111
(2S)-2-[(2-hydroxyacetyl)amino]-4-methylsulfanylbutanoic acid
CID 162512834
(2R)-2-[(2,2-dichloroacetyl)amino]-4-methylsulfanylbutanoic acid
CID 98566367

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid (CID 87269136) is (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid is CSCC[C@H](NOO)C(=O)O.
What is the InChIKey of (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid?
The InChIKey is RVNMUZRZQJVFKH-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-11-3-2-4(5(7)8)6-10-9/h4,6,9H,2-3H2,1H3,(H,7,8)/t4-/m0/s1.
What are the key properties of (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid has a molecular weight of 181.21 g/mol, XLogP of 0.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(hydroperoxyamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 87269136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).