3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate

C8H17NO2S — CID 107774194

IUPAC3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate
SMILESCC(C)C(C)OC(=O)[C@@H](N)CS
InChIInChI=1S/C8H17NO2S/c1-5(2)6(3)11-8(10)7(9)4-12/h5-7,12H,4,9H2,1-3H3/t6?,7-/m0/s1
InChIKeyATJKNEVXMYCTND-MLWJPKLSSA-N
MW191.30 g/mol
LogP0.83
Rot. Bonds4

About 3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate

3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate (PubChem CID 107774194) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate
PubChem CID107774194
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate
SMILESCC(C)C(C)OC(=O)[C@@H](N)CS
InChIInChI=1S/C8H17NO2S/c1-5(2)6(3)11-8(10)7(9)4-12/h5-7,12H,4,9H2,1-3H3/t6?,7-/m0/s1
InChIKeyATJKNEVXMYCTND-MLWJPKLSSA-N
XLogP0.83
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methylbutan-2-yl (2R)-2-amino-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

butan-2-yl 2-amino-3-sulfanylpropanoate
CID 60904086
2-amino-3-[[2-amino-3-(3-methylbutan-2-yloxy)-3-oxopropyl]disulfanyl]propanoic acid
CID 171574308
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
(2R,5S)-2,5-diamino-6-methyl-1-sulfanylheptane-3,4-dione
CID 90708080
[(2R)-3-methylbutan-2-yl] (2R)-2-acetamido-3-sulfanylpropanoate
CID 170446459
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
CID 174802204
[(2R)-3-methylbutan-2-yl] (2R)-2-hydroxypropanoate
CID 171574297
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
(trimethyl-λ4-sulfanyl) 2-amino-3-sulfanylpropanoate
CID 175665124
[3-[(2R)-2-amino-3-sulfanylpropanoyl]oxy-2,3-dimethylbutan-2-yl] (2R)-2-amino-3-sulfanylpropanoate
CID 101477503
sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of 3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate (CID 107774194) is 3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for 3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for 3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate is CC(C)C(C)OC(=O)[C@@H](N)CS.
What is the InChIKey of 3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is ATJKNEVXMYCTND-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-5(2)6(3)11-8(10)7(9)4-12/h5-7,12H,4,9H2,1-3H3/t6?,7-/m0/s1.
What are the key properties of 3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate?
3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 191.30 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 107774194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).