2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid

C11H15NO3S — CID 65475968

IUPAC2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
SMILESCc1ccccc1CS(=O)CC(N)C(=O)O
InChIInChI=1S/C11H15NO3S/c1-8-4-2-3-5-9(8)6-16(15)7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKeyIRGFMDSRZSIXBG-UHFFFAOYSA-N
MW241.31 g/mol
LogP0.66
Rot. Bonds5

About 2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid

2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid (PubChem CID 65475968) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
PubChem CID65475968
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
SMILESCc1ccccc1CS(=O)CC(N)C(=O)O
InChIInChI=1S/C11H15NO3S/c1-8-4-2-3-5-9(8)6-16(15)7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKeyIRGFMDSRZSIXBG-UHFFFAOYSA-N
XLogP0.66
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2-methylphenyl)methylsulfinyl]propan-2-amine
CID 64659194
2-acetamido-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 64583534
2,2-dimethyl-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 79620791
N-methyl-2-[(2-methylphenyl)methylsulfinyl]-1-phenylethanamine
CID 64659975
1-(2,5-dimethylphenyl)-2-[(2-methylphenyl)methylsulfinyl]ethanamine
CID 64659193
2-amino-3-[(2-methylphenyl)methylamino]propanoic acid
CID 64583841
2-[(2-methylphenyl)methylsulfinyl]ethanamine
CID 62769461
1-methoxy-3-[(2-methylphenyl)methylsulfinyl]propan-2-one
CID 107511627
5-[(2-methylphenyl)methylsulfinyl]pentan-2-amine
CID 64659388
N-methyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658220
N,3,3-trimethyl-1-[(2-methylphenyl)methylsulfinyl]butan-2-amine
CID 64658019
(2R)-2-amino-3-[(4-methoxyphenyl)methylsulfinyl]propanoic acid
CID 131858350

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid?
The IUPAC name of 2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid (CID 65475968) is 2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid is Cc1ccccc1CS(=O)CC(N)C(=O)O.
What is the InChIKey of 2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid?
The InChIKey is IRGFMDSRZSIXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-8-4-2-3-5-9(8)6-16(15)7-10(12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14).
What are the key properties of 2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid?
2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid has a molecular weight of 241.31 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid is sourced from PubChem (CID 65475968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).