2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate

C8H13NO2S — CID 174527296

IUPAC2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate
SMILESC=CC(C)=COC(=O)[C@@H](N)CS
InChIInChI=1S/C8H13NO2S/c1-3-6(2)4-11-8(10)7(9)5-12/h3-4,7,12H,1,5,9H2,2H3/t7-/m0/s1
InChIKeyOITYWJRXOCORDL-ZETCQYMHSA-N
MW187.26 g/mol
LogP0.88
Rot. Bonds4

About 2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate

2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate (PubChem CID 174527296) has the molecular formula C8H13NO2S and a molecular weight of 187.26 g/mol. Its IUPAC name is 2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Name2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate
PubChem CID174527296
Molecular FormulaC8H13NO2S
Molecular Weight187.26 g/mol
Exact Mass187.07
IUPAC Name2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate
SMILESC=CC(C)=COC(=O)[C@@H](N)CS
InChIInChI=1S/C8H13NO2S/c1-3-6(2)4-11-8(10)7(9)5-12/h3-4,7,12H,1,5,9H2,2H3/t7-/m0/s1
InChIKeyOITYWJRXOCORDL-ZETCQYMHSA-N
XLogP0.88
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylbuta-1,3-dienyl 2-hydroxypropanoate
CID 174994759
4-amino-5-sulfanylpent-1-en-3-one
CID 18331998
acetyl (2R)-2-amino-3-sulfanylpropanoate;azane
CID 87963097
3-[(2R)-2-amino-3-sulfanylpropanoyl]oxypropyl 2-methylprop-2-enoate
CID 174784768
sodium;acetyl (2R)-2-amino-3-sulfanylpropanoate;hydride
CID 173279188
(2R)-2-amino-3-sulfanylpropaneperoxoic acid
CID 91512911
(3R)-3-amino-4-sulfanylbutan-2-one;methane
CID 160825697
ethenyl (2S)-2-amino-4-methylpentanoate
CID 57471579
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate
CID 174802205
(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
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
CID 174802204

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate?
The IUPAC name of 2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate (CID 174527296) is 2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate.
What is the SMILES notation for 2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate?
The canonical SMILES for 2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate is C=CC(C)=COC(=O)[C@@H](N)CS.
What is the InChIKey of 2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate?
The InChIKey is OITYWJRXOCORDL-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO2S/c1-3-6(2)4-11-8(10)7(9)5-12/h3-4,7,12H,1,5,9H2,2H3/t7-/m0/s1.
What are the key properties of 2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate?
2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate has a molecular weight of 187.26 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-dienyl (2R)-2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 174527296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).