methyl (3R)-4-amino-3-benzylsulfanylbutanoate

C12H17NO2S — CID 54095948

IUPACmethyl (3R)-4-amino-3-benzylsulfanylbutanoate
SMILESCOC(=O)C[C@H](CN)SCc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-15-12(14)7-11(8-13)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/t11-/m1/s1
InChIKeyMXCIRIUJIVHYON-LLVKDONJSA-N
MW239.34 g/mol
LogP1.81
Rot. Bonds6

About methyl (3R)-4-amino-3-benzylsulfanylbutanoate

methyl (3R)-4-amino-3-benzylsulfanylbutanoate (PubChem CID 54095948) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is methyl (3R)-4-amino-3-benzylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-amino-3-benzylsulfanylbutanoate
PubChem CID54095948
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Namemethyl (3R)-4-amino-3-benzylsulfanylbutanoate
SMILESCOC(=O)C[C@H](CN)SCc1ccccc1
InChIInChI=1S/C12H17NO2S/c1-15-12(14)7-11(8-13)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/t11-/m1/s1
InChIKeyMXCIRIUJIVHYON-LLVKDONJSA-N
XLogP1.81
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3R)-4-amino-3-benzylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-amino-3-benzylsulfanylbutanoate?
The IUPAC name of methyl (3R)-4-amino-3-benzylsulfanylbutanoate (CID 54095948) is methyl (3R)-4-amino-3-benzylsulfanylbutanoate.
What is the SMILES notation for methyl (3R)-4-amino-3-benzylsulfanylbutanoate?
The canonical SMILES for methyl (3R)-4-amino-3-benzylsulfanylbutanoate is COC(=O)C[C@H](CN)SCc1ccccc1.
What is the InChIKey of methyl (3R)-4-amino-3-benzylsulfanylbutanoate?
The InChIKey is MXCIRIUJIVHYON-LLVKDONJSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-15-12(14)7-11(8-13)16-9-10-5-3-2-4-6-10/h2-6,11H,7-9,13H2,1H3/t11-/m1/s1.
What are the key properties of methyl (3R)-4-amino-3-benzylsulfanylbutanoate?
methyl (3R)-4-amino-3-benzylsulfanylbutanoate has a molecular weight of 239.34 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-amino-3-benzylsulfanylbutanoate is sourced from PubChem (CID 54095948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).