3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid

C13H13NO3S — CID 106920797

IUPAC3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid
SMILESCc1coc(SCC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C13H13NO3S/c1-9-7-17-13(14-9)18-8-11(12(15)16)10-5-3-2-4-6-10/h2-7,11H,8H2,1H3,(H,15,16)
InChIKeyZUICIIQLPNCDGG-UHFFFAOYSA-N
MW263.32 g/mol
LogP2.94
Rot. Bonds5

About 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid

3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid (PubChem CID 106920797) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid
PubChem CID106920797
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid
SMILESCc1coc(SCC(C(=O)O)c2ccccc2)n1
InChIInChI=1S/C13H13NO3S/c1-9-7-17-13(14-9)18-8-11(12(15)16)10-5-3-2-4-6-10/h2-7,11H,8H2,1H3,(H,15,16)
InChIKeyZUICIIQLPNCDGG-UHFFFAOYSA-N
XLogP2.94
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 63099998
(2S)-1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propan-2-ol
CID 106933459
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylethanamine
CID 106922000
methyl 2-(methylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoate
CID 106925140
2-ethyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]but-2-enoic acid
CID 106920850
2-(ethylamino)-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 106925188
6-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]hexanoic acid
CID 106920818
2-amino-2-methyl-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]propanoic acid
CID 106925128
1-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]hexan-2-ol
CID 22367311
2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]butane-1-thiol
CID 106928123
3-(2-amino-5-methylphenyl)sulfanyl-2-phenylpropanoic acid
CID 79142191
3-[(4,6-dimethylpyrimidin-2-yl)amino]-2-phenylpropanoic acid
CID 62876566

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid (CID 106920797) is 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid is Cc1coc(SCC(C(=O)O)c2ccccc2)n1.
What is the InChIKey of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
The InChIKey is ZUICIIQLPNCDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-9-7-17-13(14-9)18-8-11(12(15)16)10-5-3-2-4-6-10/h2-7,11H,8H2,1H3,(H,15,16).
What are the key properties of 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid has a molecular weight of 263.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-phenylpropanoic acid is sourced from PubChem (CID 106920797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).