methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride

C11H16ClNO4S — CID 139716321

IUPACmethyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C11H15NO4S.ClH/c1-16-11(13)10(12)7-8-3-5-9(6-4-8)17(2,14)15;/h3-6,10H,7,12H2,1-2H3;1H/t10-;/m0./s1
InChIKeyQKVUGPWLZLZQJL-PPHPATTJSA-N
MW293.77 g/mol
LogP0.55
Rot. Bonds4

About methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride

methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride (PubChem CID 139716321) has the molecular formula C11H16ClNO4S and a molecular weight of 293.77 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
PubChem CID139716321
Molecular FormulaC11H16ClNO4S
Molecular Weight293.77 g/mol
Exact Mass293.05
IUPAC Namemethyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@@H](N)Cc1ccc(S(C)(=O)=O)cc1.Cl
InChIInChI=1S/C11H15NO4S.ClH/c1-16-11(13)10(12)7-8-3-5-9(6-4-8)17(2,14)15;/h3-6,10H,7,12H2,1-2H3;1H/t10-;/m0./s1
InChIKeyQKVUGPWLZLZQJL-PPHPATTJSA-N
XLogP0.55
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 ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate
CID 166449666
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
CID 58863518
methyl 2-(aminomethyl)-3-(4-methylsulfonylphenyl)propanoate
CID 156849990
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-(4-methoxyphenyl)propanoate chloride
CID 162332781
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
(2R)-1-(4-methylsulfonylphenyl)propan-2-amine
CID 12006738
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride (CID 139716321) is methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride is COC(=O)[C@@H](N)Cc1ccc(S(C)(=O)=O)cc1.Cl.
What is the InChIKey of methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride?
The InChIKey is QKVUGPWLZLZQJL-PPHPATTJSA-N. The full InChI is InChI=1S/C11H15NO4S.ClH/c1-16-11(13)10(12)7-8-3-5-9(6-4-8)17(2,14)15;/h3-6,10H,7,12H2,1-2H3;1H/t10-;/m0./s1.
What are the key properties of methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride?
methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride has a molecular weight of 293.77 g/mol, XLogP of 0.55, 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-(4-methylsulfonylphenyl)propanoate;hydrochloride is sourced from PubChem (CID 139716321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).