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

C11H15NO2S — CID 64695857

IUPAC3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid
SMILESCc1ccccc1CSC(CN)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-8-4-2-3-5-9(8)7-15-10(6-12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKeyAXCUTWDVJZAVBI-UHFFFAOYSA-N
MW225.31 g/mol
LogP1.64
Rot. Bonds5

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

3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid (PubChem CID 64695857) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid
PubChem CID64695857
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid
SMILESCc1ccccc1CSC(CN)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-8-4-2-3-5-9(8)7-15-10(6-12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)
InChIKeyAXCUTWDVJZAVBI-UHFFFAOYSA-N
XLogP1.64
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide
CID 76948930
2-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 115659346
2-[(2,6-dimethylphenyl)methylsulfanyl]butanoic acid
CID 105352772
2-(2-methylphenyl)acetic acid
CID 67440217
4-amino-3-methyl-1-(2-methylphenyl)butan-2-one
CID 116564539
N,N-diethyl-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 78841431
1-[bis[(2-methylphenyl)methylsulfanyl]methyl]-2-methylbenzene
CID 134929431
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
2-[(2-chlorophenyl)methylsulfanyl]hexanoic acid
CID 103287989
2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid
CID 64702935
2-amino-3-[(2-methylphenyl)methylsulfinyl]propanoic acid
CID 65475968
3-methyl-4-[(2-methylphenyl)methylsulfanyl]benzoic acid
CID 63513168

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid (CID 64695857) is 3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid is Cc1ccccc1CSC(CN)C(=O)O.
What is the InChIKey of 3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid?
The InChIKey is AXCUTWDVJZAVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-8-4-2-3-5-9(8)7-15-10(6-12)11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14).
What are the key properties of 3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid?
3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid has a molecular weight of 225.31 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-methylphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 64695857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).