2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid

C14H16N2O3S — CID 43414264

IUPAC2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid
SMILESCc1ccc(-c2nc(CSCC(N)C(=O)O)co2)cc1
InChIInChI=1S/C14H16N2O3S/c1-9-2-4-10(5-3-9)13-16-11(6-19-13)7-20-8-12(15)14(17)18/h2-6,12H,7-8,15H2,1H3,(H,17,18)
InChIKeyVRYWDCKMVCPBQK-UHFFFAOYSA-N
MW292.36 g/mol
LogP2.30
Rot. Bonds6

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

2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid (PubChem CID 43414264) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid
PubChem CID43414264
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid
SMILESCc1ccc(-c2nc(CSCC(N)C(=O)O)co2)cc1
InChIInChI=1S/C14H16N2O3S/c1-9-2-4-10(5-3-9)13-16-11(6-19-13)7-20-8-12(15)14(17)18/h2-6,12H,7-8,15H2,1H3,(H,17,18)
InChIKeyVRYWDCKMVCPBQK-UHFFFAOYSA-N
XLogP2.30
TPSA89.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid
CID 43414263
3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]butan-2-ol
CID 103706114
2-[methyl-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]amino]propanoic acid
CID 62639418
2-methyl-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 81223346
3-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]-2-methylpropan-1-ol
CID 66104930
2-[[2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]acetyl]amino]propanoic acid
CID 119225340
4-(azetidin-3-ylmethylsulfanylmethyl)-2-(4-methylphenyl)-1,3-oxazole
CID 66290706
(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
2-[[2-(4-chlorophenyl)-1,3-oxazol-4-yl]methylsulfanyl]butanoic acid
CID 105352747
1-[2-(4-methylphenyl)-1,3-oxazol-4-yl]propan-2-ol
CID 115084513
2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethanamine
CID 25324136

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid?
The IUPAC name of 2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid (CID 43414264) is 2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid is Cc1ccc(-c2nc(CSCC(N)C(=O)O)co2)cc1.
What is the InChIKey of 2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid?
The InChIKey is VRYWDCKMVCPBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c1-9-2-4-10(5-3-9)13-16-11(6-19-13)7-20-8-12(15)14(17)18/h2-6,12H,7-8,15H2,1H3,(H,17,18).
What are the key properties of 2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid?
2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid has a molecular weight of 292.36 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 43414264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).