methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate

C17H19NO4S — CID 166449666

IUPACmethyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19NO4S/c1-22-17(19)16(18)10-12-6-8-13(9-7-12)14-4-3-5-15(11-14)23(2,20)21/h3-9,11,16H,10,18H2,1-2H3/t16-/m0/s1
InChIKeyCULVHQPGPSVMOX-INIZCTEOSA-N
MW333.41 g/mol
LogP1.80
Rot. Bonds5

About methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate

methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate (PubChem CID 166449666) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate
PubChem CID166449666
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate
SMILESCOC(=O)[C@@H](N)Cc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C17H19NO4S/c1-22-17(19)16(18)10-12-6-8-13(9-7-12)14-4-3-5-15(11-14)23(2,20)21/h3-9,11,16H,10,18H2,1-2H3/t16-/m0/s1
InChIKeyCULVHQPGPSVMOX-INIZCTEOSA-N
XLogP1.80
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S)-2-amino-3-(4-methylsulfonylphenyl)propanoate;hydrochloride
CID 139716321
methyl 2-amino-3-[4-(4-methylphenyl)phenyl]propanoate
CID 57296251
methyl 2-amino-3-[4-(3,4-dimethylphenyl)phenyl]propanoate
CID 170884102
methyl 2-amino-3-[4-(4-chlorophenyl)phenyl]propanoate
CID 57045701
methyl (2S)-3-[4-(4-acetylphenyl)phenyl]-2-aminopropanoate;hydrochloride
CID 46172850
methyl (2S)-2-amino-3-[4-(4-fluorophenyl)phenyl]propanoate;hydrochloride
CID 66719586
methyl (2S)-2-amino-3-(4-pyridin-4-ylphenyl)propanoate
CID 66719580
methyl (2S)-2-amino-3-[4-(2-oxo-1H-pyridin-4-yl)phenyl]propanoate
CID 66719230
methyl (2R)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 54763157
methyl (2S)-2-amino-3-[4-(methanesulfonamido)phenyl]propanoate
CID 58863518
methyl (2S)-2-amino-3-[4-(2,6-difluoro-4-pyridinyl)phenyl]propanoate
CID 66719443
methyl 2-amino-3-[4-(2-chlorophenyl)phenyl]propanoate
CID 90923119

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate (CID 166449666) is methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate is COC(=O)[C@@H](N)Cc1ccc(-c2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate?
The InChIKey is CULVHQPGPSVMOX-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-22-17(19)16(18)10-12-6-8-13(9-7-12)14-4-3-5-15(11-14)23(2,20)21/h3-9,11,16H,10,18H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate?
methyl (2S)-2-amino-3-[4-(3-methylsulfonylphenyl)phenyl]propanoate has a molecular weight of 333.41 g/mol, XLogP of 1.80, 5 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-(3-methylsulfonylphenyl)phenyl]propanoate is sourced from PubChem (CID 166449666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).