2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid

C14H15NO3S — CID 81223346

IUPAC2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(C)(SCc1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C14H15NO3S/c1-14(2,13(16)17)19-9-11-8-18-12(15-11)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyLRUAAOKOYUPUNB-UHFFFAOYSA-N
MW277.34 g/mol
LogP3.44
Rot. Bonds5

About 2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid

2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid (PubChem CID 81223346) has the molecular formula C14H15NO3S and a molecular weight of 277.34 g/mol. Its IUPAC name is 2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
PubChem CID81223346
Molecular FormulaC14H15NO3S
Molecular Weight277.34 g/mol
Exact Mass277.08
IUPAC Name2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
SMILESCC(C)(SCc1coc(-c2ccccc2)n1)C(=O)O
InChIInChI=1S/C14H15NO3S/c1-14(2,13(16)17)19-9-11-8-18-12(15-11)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,17)
InChIKeyLRUAAOKOYUPUNB-UHFFFAOYSA-N
XLogP3.44
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-tert-butylphenyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 55629856
N-(1-hydroxy-2-methylpropan-2-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 110001098
3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]butanoic acid
CID 66138932
2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propan-1-amine
CID 66224733
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225340
3-methyl-1-(2-phenyl-1,3-oxazol-4-yl)butan-2-one
CID 164836493
(2S)-2-methyl-3-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 97087268
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]butanoic acid
CID 119223648
N-[2-(tert-butylamino)-2-oxoethyl]-2-(2-phenyl-1,3-oxazol-4-yl)acetamide
CID 34201550
N-(2-aminoethyl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetamide
CID 119385455
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]-propan-2-ylamino]acetic acid
CID 119198322
2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid
CID 43414264

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid?
The IUPAC name of 2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid (CID 81223346) is 2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid is CC(C)(SCc1coc(-c2ccccc2)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid?
The InChIKey is LRUAAOKOYUPUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO3S/c1-14(2,13(16)17)19-9-11-8-18-12(15-11)10-6-4-3-5-7-10/h3-8H,9H2,1-2H3,(H,16,17).
What are the key properties of 2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid?
2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid has a molecular weight of 277.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 81223346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).