methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate

C12H15NO3S — CID 57149384

IUPACmethyl 4-amino-3-benzylsulfanyl-4-oxobutanoate
SMILESCOC(=O)CC(SCc1ccccc1)C(N)=O
InChIInChI=1S/C12H15NO3S/c1-16-11(14)7-10(12(13)15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,15)
InChIKeyZZWSXBMNYKJRLJ-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.34
Rot. Bonds6

About methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate

methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate (PubChem CID 57149384) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-benzylsulfanyl-4-oxobutanoate
PubChem CID57149384
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Namemethyl 4-amino-3-benzylsulfanyl-4-oxobutanoate
SMILESCOC(=O)CC(SCc1ccccc1)C(N)=O
InChIInChI=1S/C12H15NO3S/c1-16-11(14)7-10(12(13)15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,15)
InChIKeyZZWSXBMNYKJRLJ-UHFFFAOYSA-N
XLogP1.34
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Benzylsulfanyl-2-(methoxymethylsulfanyl)acetamide
CID 121220787
Methyl 2-benzylsulfanyl-2-carbamoylthiolane-3-carboxylate
CID 134930052
Ethyl 2-(2-amino-2-oxo-1-phenylethyl)sulfanylacetate
CID 18136244
2-Benzylsulfanylpropanamide
CID 13682148
3-Benzylsulfanyl-2-methylbutanamide
CID 15091652
4-Amino-2-benzylsulfanyl-4-oxobutanoic acid
CID 19981888
(2R)-4-amino-2-benzylsulfanyl-4-oxobutanoic acid
CID 53906448
(2S)-4-amino-2-benzylsulfanyl-4-oxobutanoic acid
CID 53906449
methyl (3R)-4-amino-3-benzylsulfanylbutanoate
CID 54095948
4-Benzylsulfanylbutanamide
CID 54555973
methyl (3R)-4-amino-3-benzylsulfanyl-4-oxobutanoate
CID 54574898
3-Benzylsulfanylbutanamide
CID 57321971

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate?
The IUPAC name of methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate (CID 57149384) is methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate?
The canonical SMILES for methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate is COC(=O)CC(SCc1ccccc1)C(N)=O.
What is the InChIKey of methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate?
The InChIKey is ZZWSXBMNYKJRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-16-11(14)7-10(12(13)15)17-8-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H2,13,15).
What are the key properties of methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate?
methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate has a molecular weight of 253.32 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-benzylsulfanyl-4-oxobutanoate is sourced from PubChem (CID 57149384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).