methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride

C11H16ClNO4S — CID 171245659

IUPACmethyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C11H15NO4S.ClH/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;1H/t10-;/m1./s1
InChIKeyRPQNKSJEUMTXEQ-HNCPQSOCSA-N
MW293.77 g/mol
LogP1.07
Rot. Bonds4

About methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride

methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride (PubChem CID 171245659) has the molecular formula C11H16ClNO4S and a molecular weight of 293.77 g/mol. Its IUPAC name is methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
PubChem CID171245659
Molecular FormulaC11H16ClNO4S
Molecular Weight293.77 g/mol
Exact Mass293.05
IUPAC Namemethyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
SMILESCOC(=O)C[C@@H](N)c1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C11H15NO4S.ClH/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;1H/t10-;/m1./s1
InChIKeyRPQNKSJEUMTXEQ-HNCPQSOCSA-N
XLogP1.07
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.77
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-3-amino-3-(4-methylsulfonylphenyl)propanoate
CID 171238940
methanesulfonic acid;methyl 3-amino-3-phenylpropanoate
CID 86623650
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
(1S)-1-(4-methylsulfonylphenyl)propan-1-amine;hydrochloride
CID 162344090
methyl (3R)-3-amino-3-[4-(methoxymethyl)phenyl]propanoate
CID 79013708
methyl 3-(4-methylsulfonylphenyl)sulfonylbutanoate
CID 63237942
(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 (3R)-3-amino-3-[4-(difluoromethyl)phenyl]propanoate
CID 79018359
(2R)-2-amino-2-(4-methylsulfonylphenyl)ethanol;hydrochloride
CID 142503487
methyl 4-[(1R)-1-amino-3-methoxy-3-oxopropyl]benzoate
CID 171250582

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride (CID 171245659) is methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride is COC(=O)C[C@@H](N)c1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride?
The InChIKey is RPQNKSJEUMTXEQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H15NO4S.ClH/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;1H/t10-;/m1./s1.
What are the key properties of methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride?
methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride has a molecular weight of 293.77 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 171245659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).