butan-2-yl 2-amino-3-sulfanylpropanoate

C7H15NO2S — CID 60904086

IUPACbutan-2-yl 2-amino-3-sulfanylpropanoate
SMILESCCC(C)OC(=O)C(N)CS
InChIInChI=1S/C7H15NO2S/c1-3-5(2)10-7(9)6(8)4-11/h5-6,11H,3-4,8H2,1-2H3
InChIKeyFPBRIPUZRZXWIM-UHFFFAOYSA-N
MW177.27 g/mol
LogP0.59
Rot. Bonds4

About butan-2-yl 2-amino-3-sulfanylpropanoate

butan-2-yl 2-amino-3-sulfanylpropanoate (PubChem CID 60904086) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is butan-2-yl 2-amino-3-sulfanylpropanoate.

Molecular Properties

Compound Namebutan-2-yl 2-amino-3-sulfanylpropanoate
PubChem CID60904086
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Namebutan-2-yl 2-amino-3-sulfanylpropanoate
SMILESCCC(C)OC(=O)C(N)CS
InChIInChI=1S/C7H15NO2S/c1-3-5(2)10-7(9)6(8)4-11/h5-6,11H,3-4,8H2,1-2H3
InChIKeyFPBRIPUZRZXWIM-UHFFFAOYSA-N
XLogP0.59
TPSA52.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl (2R)-2-aminopropanoate
CID 45086644
butan-2-yl (2R)-2-amino-4-hydroxybutanoate
CID 107825312
3-methylbutan-2-yl (2R)-2-amino-3-sulfanylpropanoate
CID 107774194
dibutan-2-yl (2S)-2-aminopentanedioate
CID 22826603
butan-2-yl 2-chloropropanoate
CID 519977
dibutan-2-yl 2,3-dimethylbutanedioate
CID 582100
[(2R)-butan-2-yl] [(2S)-butan-2-yl] carbonate
CID 173085312
butan-2-yl 2-amino-3-methylpentanoate
CID 60903336
butan-2-yl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 57119421
dibutan-2-yl 2,4-dimethylpentanedioate
CID 588548
1-O-butan-2-yl 3-O-methyl 2-aminopropanedioate
CID 54092153
[(2R)-2-amino-3-sulfanylpropanoyl]oxycarbonyl (2R)-2-amino-3-sulfanylpropanoate;hydrochloride
CID 174802204

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-amino-3-sulfanylpropanoate?
The IUPAC name of butan-2-yl 2-amino-3-sulfanylpropanoate (CID 60904086) is butan-2-yl 2-amino-3-sulfanylpropanoate.
What is the SMILES notation for butan-2-yl 2-amino-3-sulfanylpropanoate?
The canonical SMILES for butan-2-yl 2-amino-3-sulfanylpropanoate is CCC(C)OC(=O)C(N)CS.
What is the InChIKey of butan-2-yl 2-amino-3-sulfanylpropanoate?
The InChIKey is FPBRIPUZRZXWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO2S/c1-3-5(2)10-7(9)6(8)4-11/h5-6,11H,3-4,8H2,1-2H3.
What are the key properties of butan-2-yl 2-amino-3-sulfanylpropanoate?
butan-2-yl 2-amino-3-sulfanylpropanoate has a molecular weight of 177.27 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-amino-3-sulfanylpropanoate is sourced from PubChem (CID 60904086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).