methyl 2-amino-4-sulfanylbutaneperoxoate

C5H11NO3S — CID 129143638

IUPACmethyl 2-amino-4-sulfanylbutaneperoxoate
SMILESCOOC(=O)C(N)CCS
InChIInChI=1S/C5H11NO3S/c1-8-9-5(7)4(6)2-3-10/h4,10H,2-3,6H2,1H3
InChIKeyXKQVQMFLRPKRPT-UHFFFAOYSA-N
MW165.21 g/mol
LogP-0.26
Rot. Bonds4

About methyl 2-amino-4-sulfanylbutaneperoxoate

methyl 2-amino-4-sulfanylbutaneperoxoate (PubChem CID 129143638) has the molecular formula C5H11NO3S and a molecular weight of 165.21 g/mol. Its IUPAC name is methyl 2-amino-4-sulfanylbutaneperoxoate.

Molecular Properties

Compound Namemethyl 2-amino-4-sulfanylbutaneperoxoate
PubChem CID129143638
Molecular FormulaC5H11NO3S
Molecular Weight165.21 g/mol
Exact Mass165.05
IUPAC Namemethyl 2-amino-4-sulfanylbutaneperoxoate
SMILESCOOC(=O)C(N)CCS
InChIInChI=1S/C5H11NO3S/c1-8-9-5(7)4(6)2-3-10/h4,10H,2-3,6H2,1H3
InChIKeyXKQVQMFLRPKRPT-UHFFFAOYSA-N
XLogP-0.26
TPSA61.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.21
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 2-amino-4-sulfanylbutaneperoxoate 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

methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
CID 142639928
acetyl (2R)-2-amino-4-sulfanylbutanoate
CID 87669998
butyl (2R)-2-amino-4-sulfanylbutanoate
CID 87067700
(2S)-2-amino-4-sulfanylbutanoic acid
CID 87178469
2-amino-4-sulfanylbutanoic acid
CID 778
(2S)-2-aminopropanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
CID 87099321
potassium (2S)-2-amino-4-sulfanylbutan-1-one
CID 59154001
thiophen-2-yl (2S)-2-amino-4-sulfanylbutanoate
CID 174919096
(4R)-4-amino-2-(disulfanyl)-6-sulfanylhexan-3-one
CID 166950932
methyl 14-[(2-amino-4-sulfanylbutanoyl)amino]tetradecanoate
CID 123416105
bis((2S)-2-amino-4-methylsulfanylbutanoic acid);(2S)-2-amino-4-sulfanylbutanoic acid
CID 88879582
(4-amino-5-oxo-1-sulfanylhexan-3-yl) acetate
CID 87104372

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-sulfanylbutaneperoxoate?
The IUPAC name of methyl 2-amino-4-sulfanylbutaneperoxoate (CID 129143638) is methyl 2-amino-4-sulfanylbutaneperoxoate.
What is the SMILES notation for methyl 2-amino-4-sulfanylbutaneperoxoate?
The canonical SMILES for methyl 2-amino-4-sulfanylbutaneperoxoate is COOC(=O)C(N)CCS.
What is the InChIKey of methyl 2-amino-4-sulfanylbutaneperoxoate?
The InChIKey is XKQVQMFLRPKRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3S/c1-8-9-5(7)4(6)2-3-10/h4,10H,2-3,6H2,1H3.
What are the key properties of methyl 2-amino-4-sulfanylbutaneperoxoate?
methyl 2-amino-4-sulfanylbutaneperoxoate has a molecular weight of 165.21 g/mol, XLogP of -0.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-sulfanylbutaneperoxoate is sourced from PubChem (CID 129143638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).