methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate

C11H15NO4S — CID 171238940

IUPACmethyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15NO4S/c1-16-11(13)7-10(12)8-3-5-9(6-4-8)17(2,14)15/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1
InChIKeyJOHGQPVQOFSGIB-JTQLQIEISA-N
MW257.31 g/mol
LogP0.65
Rot. Bonds4

About methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate

methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate (PubChem CID 171238940) has the molecular formula C11H15NO4S and a molecular weight of 257.31 g/mol. Its IUPAC name is methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
PubChem CID171238940
Molecular FormulaC11H15NO4S
Molecular Weight257.31 g/mol
Exact Mass257.07
IUPAC Namemethyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
SMILESCOC(=O)C[C@H](N)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C11H15NO4S/c1-16-11(13)7-10(12)8-3-5-9(6-4-8)17(2,14)15/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1
InChIKeyJOHGQPVQOFSGIB-JTQLQIEISA-N
XLogP0.65
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 ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 171245659
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
(1S)-3-methyl-1-(4-methylsulfonylphenyl)but-3-en-1-amine;hydrochloride
CID 171217926
methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
methyl 3-amino-3-(4-cyanophenyl)propanoate
CID 2769464

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate?
The IUPAC name of methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate (CID 171238940) is methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate.
What is the SMILES notation for methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate?
The canonical SMILES for methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate is COC(=O)C[C@H](N)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate?
The InChIKey is JOHGQPVQOFSGIB-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15NO4S/c1-16-11(13)7-10(12)8-3-5-9(6-4-8)17(2,14)15/h3-6,10H,7,12H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate?
methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate has a molecular weight of 257.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate is sourced from PubChem (CID 171238940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).