methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate

C13H17NO3S — CID 70682639

IUPACmethyl (2S)-2-acetamido-3-benzylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSCc1ccccc1)NC(C)=O
InChIInChI=1S/C13H17NO3S/c1-10(15)14-12(13(16)17-2)9-18-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeyNELLUUAGFXJBKY-GFCCVEGCSA-N
MW267.35 g/mol
LogP1.60
Rot. Bonds6

About methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate

methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate (PubChem CID 70682639) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-acetamido-3-benzylsulfanylpropanoate
PubChem CID70682639
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Namemethyl (2S)-2-acetamido-3-benzylsulfanylpropanoate
SMILESCOC(=O)[C@@H](CSCc1ccccc1)NC(C)=O
InChIInChI=1S/C13H17NO3S/c1-10(15)14-12(13(16)17-2)9-18-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,15)/t12-/m1/s1
InChIKeyNELLUUAGFXJBKY-GFCCVEGCSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate?
The IUPAC name of methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate (CID 70682639) is methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate.
What is the SMILES notation for methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate?
The canonical SMILES for methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate is COC(=O)[C@@H](CSCc1ccccc1)NC(C)=O.
What is the InChIKey of methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate?
The InChIKey is NELLUUAGFXJBKY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-10(15)14-12(13(16)17-2)9-18-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,15)/t12-/m1/s1.
What are the key properties of methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate?
methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate has a molecular weight of 267.35 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-acetamido-3-benzylsulfanylpropanoate is sourced from PubChem (CID 70682639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).