2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid

C12H15NO4S — CID 65441415

IUPAC2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid
SMILESCSc1ccccc1OCC(NC(C)=O)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-8(14)13-9(12(15)16)7-17-10-5-3-4-6-11(10)18-2/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMZELVUGGIAVPSM-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.38
Rot. Bonds6

About 2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid

2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid (PubChem CID 65441415) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid
PubChem CID65441415
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid
SMILESCSc1ccccc1OCC(NC(C)=O)C(=O)O
InChIInChI=1S/C12H15NO4S/c1-8(14)13-9(12(15)16)7-17-10-5-3-4-6-11(10)18-2/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMZELVUGGIAVPSM-UHFFFAOYSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
2-acetamido-3-(2-bromophenoxy)propanoic acid
CID 65442968
2-acetamido-3-(2-chlorophenoxy)propanoic acid
CID 65443959
2-acetamido-3-(2-iodophenoxy)propanoic acid
CID 65443376
2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 65442776
2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
CID 65441613
2-acetamido-3-(2-prop-2-enylphenoxy)propanoic acid
CID 65442202
2-acetamido-3-(4-fluorophenoxy)propanoic acid
CID 65442176
2-acetamido-3-(2-chloro-5-fluorophenoxy)propanoic acid
CID 114264196
methyl 2-acetamido-3-(2-methoxyphenoxy)propanoate
CID 65442964
1-(2-methylsulfanylphenoxy)propan-2-one
CID 63649691
methyl 2-bromo-3-(2-methylsulfanylphenoxy)propanoate
CID 81091823

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid?
The IUPAC name of 2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid (CID 65441415) is 2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid?
The canonical SMILES for 2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid is CSc1ccccc1OCC(NC(C)=O)C(=O)O.
What is the InChIKey of 2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid?
The InChIKey is MZELVUGGIAVPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(14)13-9(12(15)16)7-17-10-5-3-4-6-11(10)18-2/h3-6,9H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid?
2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid is sourced from PubChem (CID 65441415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).