2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid

C12H15NO4S — CID 65441613

IUPAC2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
SMILESCSc1ccc(OCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(14)13-11(12(15)16)7-17-9-3-5-10(18-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMPLCBBTZDOJPFR-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.38
Rot. Bonds6

About 2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid

2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid (PubChem CID 65441613) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
PubChem CID65441613
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid
SMILESCSc1ccc(OCC(NC(C)=O)C(=O)O)cc1
InChIInChI=1S/C12H15NO4S/c1-8(14)13-11(12(15)16)7-17-9-3-5-10(18-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyMPLCBBTZDOJPFR-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-(4-fluorophenoxy)propanoic acid
CID 65442176
2-acetamido-3-(4-butan-2-ylphenoxy)propanoic acid
CID 107663499
2-acetamido-3-(2-methylsulfanylphenoxy)propanoic acid
CID 65441415
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-(3-chloro-4-fluorophenoxy)propanoic acid
CID 65443573
methyl 2-acetamido-3-(4-methylphenoxy)propanoate
CID 65444167
(2R)-3-(4-fluorophenoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 58736947
methyl 2-bromo-3-(4-methylsulfanylphenoxy)propanoate
CID 81091914
2-acetamido-3-(2-methoxyphenoxy)propanoic acid
CID 65443160
2-[2-(4-methylsulfanylphenoxy)propanoylamino]butanoic acid
CID 119223994
2-acetamido-3-[3-(diethylamino)phenoxy]propanoic acid
CID 65444187
2-acetamido-3-(2-iodophenoxy)propanoic acid
CID 65443376

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid?
The IUPAC name of 2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid (CID 65441613) is 2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid.
What is the SMILES notation for 2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid?
The canonical SMILES for 2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid is CSc1ccc(OCC(NC(C)=O)C(=O)O)cc1.
What is the InChIKey of 2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid?
The InChIKey is MPLCBBTZDOJPFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-8(14)13-11(12(15)16)7-17-9-3-5-10(18-2)6-4-9/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-acetamido-3-(4-methylsulfanylphenoxy)propanoic acid?
2-acetamido-3-(4-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-(4-methylsulfanylphenoxy)propanoic acid is sourced from PubChem (CID 65441613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).