ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate

C6H13NO2S — CID 45082477

IUPACethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
SMILESCCOC(=O)[C@](C)(N)CS
InChIInChI=1S/C6H13NO2S/c1-3-9-5(8)6(2,7)4-10/h10H,3-4,7H2,1-2H3/t6-/m1/s1
InChIKeyRIJQKIFTFSSRSH-ZCFIWIBFSA-N
MW163.24 g/mol
LogP0.20
Rot. Bonds3

About ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate

ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate (PubChem CID 45082477) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
PubChem CID45082477
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Nameethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate
SMILESCCOC(=O)[C@](C)(N)CS
InChIInChI=1S/C6H13NO2S/c1-3-9-5(8)6(2,7)4-10/h10H,3-4,7H2,1-2H3/t6-/m1/s1
InChIKeyRIJQKIFTFSSRSH-ZCFIWIBFSA-N
XLogP0.20
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate 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

ethyl 2-amino-2-methylbutanoate;hydrochloride
CID 175342051
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276
ethyl 2,2-bis(sulfanylmethyl)butanoate
CID 87450503
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl (2R)-2-amino-2-methyltridecanoate
CID 125497893
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
ethyl (2S)-2-amino-2-methyloctanoate;hydrochloride
CID 11817243
ethyl (2S)-2-amino-5,5-dichloro-2-methylpentanoate;hydrochloride
CID 167527614
[(4S)-4-amino-5-ethoxy-4-methyl-2,5-dioxopentyl]phosphonic acid
CID 54044871
diethyl 2,2-ditert-butylpropanedioate
CID 141391919
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate?
The IUPAC name of ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate (CID 45082477) is ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate.
What is the SMILES notation for ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate?
The canonical SMILES for ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate is CCOC(=O)[C@](C)(N)CS.
What is the InChIKey of ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate?
The InChIKey is RIJQKIFTFSSRSH-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-3-9-5(8)6(2,7)4-10/h10H,3-4,7H2,1-2H3/t6-/m1/s1.
What are the key properties of ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate?
ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate has a molecular weight of 163.24 g/mol, XLogP of 0.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-2-methyl-3-sulfanylpropanoate is sourced from PubChem (CID 45082477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).