2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid

C13H15N3O3S — CID 62255455

IUPAC2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
SMILESCNC(CSc1nnc(C)o1)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H15N3O3S/c1-9-15-16-12(19-9)20-8-13(14-2,11(17)18)10-6-4-3-5-7-10/h3-7,14H,8H2,1-2H3,(H,17,18)
InChIKeyFMMIZVIHHXGOOF-UHFFFAOYSA-N
MW293.35 g/mol
LogP1.67
Rot. Bonds6

About 2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid

2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid (PubChem CID 62255455) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
PubChem CID62255455
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
SMILESCNC(CSc1nnc(C)o1)(C(=O)O)c1ccccc1
InChIInChI=1S/C13H15N3O3S/c1-9-15-16-12(19-9)20-8-13(14-2,11(17)18)10-6-4-3-5-7-10/h3-7,14H,8H2,1-2H3,(H,17,18)
InChIKeyFMMIZVIHHXGOOF-UHFFFAOYSA-N
XLogP1.67
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid
CID 63099998
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 5001838
2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(1-phenylethyl)acetamide
CID 110693895
2-(methylamino)-3-(4-methylpyrimidin-2-yl)sulfanyl-2-phenylpropanamide
CID 62269461
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzoic acid
CID 8708398
2-(methylamino)-3-(oxolan-2-ylmethylsulfanyl)-2-phenylpropanoic acid
CID 106495672
2-(methylamino)-4-(2-methylfuran-3-yl)sulfanyl-2-phenylbutanoic acid
CID 107782026
4-(4,5-dimethylimidazol-1-yl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694044
2-(cyclopropylamino)-3-(1,3-oxazol-2-ylsulfanyl)-2-phenylpropanoic acid
CID 106925024
N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 131947918
ethyl 2-methyl-2-(methylamino)-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]hexanoate
CID 62254728
4-(2-methoxyethylsulfanyl)-2-(methylamino)-2-phenylbutanoic acid
CID 116694492

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
The IUPAC name of 2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid (CID 62255455) is 2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid.
What is the SMILES notation for 2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
The canonical SMILES for 2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid is CNC(CSc1nnc(C)o1)(C(=O)O)c1ccccc1.
What is the InChIKey of 2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
The InChIKey is FMMIZVIHHXGOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-9-15-16-12(19-9)20-8-13(14-2,11(17)18)10-6-4-3-5-7-10/h3-7,14H,8H2,1-2H3,(H,17,18).
What are the key properties of 2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid?
2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid has a molecular weight of 293.35 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-phenylpropanoic acid is sourced from PubChem (CID 62255455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).