methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate

C11H15NO4S — CID 59640678

IUPACmethyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H15NO4S/c1-16-11(13)10(12)7-8-4-3-5-9(6-8)17(2,14)15/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1
InChIKeyGLWGFJCPJBRSCU-JTQLQIEISA-N
MW257.31 g/mol
LogP0.13
Rot. Bonds4

About methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate

methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate (PubChem CID 59640678) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate
PubChem CID59640678
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Namemethyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate
SMILESCOC(=O)[C@@H](N)Cc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C11H15NO4S/c1-16-11(13)10(12)7-8-4-3-5-9(6-8)17(2,14)15/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1
InChIKeyGLWGFJCPJBRSCU-JTQLQIEISA-N
XLogP0.13
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate?
The IUPAC name of methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate (CID 59640678) is methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate is COC(=O)[C@@H](N)Cc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate?
The InChIKey is GLWGFJCPJBRSCU-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO4S/c1-16-11(13)10(12)7-8-4-3-5-9(6-8)17(2,14)15/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate?
methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate has a molecular weight of 257.31 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-3-(3-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 59640678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).