3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid

C15H17NO3S — CID 105353847

IUPAC3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid
SMILESCC(C)C(SCc1cc(-c2ccccc2)on1)C(=O)O
InChIInChI=1S/C15H17NO3S/c1-10(2)14(15(17)18)20-9-12-8-13(19-16-12)11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3,(H,17,18)
InChIKeyBKXCGNHVSLAXEZ-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.68
Rot. Bonds6

About 3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid

3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid (PubChem CID 105353847) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid
PubChem CID105353847
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid
SMILESCC(C)C(SCc1cc(-c2ccccc2)on1)C(=O)O
InChIInChI=1S/C15H17NO3S/c1-10(2)14(15(17)18)20-9-12-8-13(19-16-12)11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3,(H,17,18)
InChIKeyBKXCGNHVSLAXEZ-UHFFFAOYSA-N
XLogP3.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]propan-1-ol
CID 113244583
2-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methylsulfanyl]propanoic acid
CID 43241616
(2S)-2-[[(1S)-1-carboxy-2-(5-phenyl-1,2-oxazol-3-yl)ethyl]amino]-4-methylpentanoic acid
CID 58632916
3-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]propanoic acid
CID 60988202
2-[(5-phenyl-1,2-oxazol-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60840315
3-(5-phenyl-1,2-oxazol-3-yl)propanoic acid
CID 53414694
N-butan-2-yl-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 16878276
2-[methyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]ethanol
CID 60683924
3-[ethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]butanoic acid
CID 62825872
N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-N-propylacetamide
CID 42656369
1-(4-hydroxy-3-methylbutan-2-yl)-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]urea
CID 111455140
3-[ethyl-[(5-phenyl-1,2-oxazol-3-yl)methyl]amino]propanoic acid
CID 61009666

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid?
The IUPAC name of 3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid (CID 105353847) is 3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid?
The canonical SMILES for 3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid is CC(C)C(SCc1cc(-c2ccccc2)on1)C(=O)O.
What is the InChIKey of 3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid?
The InChIKey is BKXCGNHVSLAXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-10(2)14(15(17)18)20-9-12-8-13(19-16-12)11-6-4-3-5-7-11/h3-8,10,14H,9H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid?
3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(5-phenyl-1,2-oxazol-3-yl)methylsulfanyl]butanoic acid is sourced from PubChem (CID 105353847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).