2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid

C20H19N3O5S — CID 3889127

IUPAC2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)NC(Cc3ccccc3)C(=O)O)o2)cc1
InChIInChI=1S/C20H19N3O5S/c1-27-15-9-7-14(8-10-15)18-22-23-20(28-18)29-12-17(24)21-16(19(25)26)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyHFUFKBDXMJJGDC-UHFFFAOYSA-N
MW413.46 g/mol
LogP2.65
Rot. Bonds9

About 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid

2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 3889127) has the molecular formula C20H19N3O5S and a molecular weight of 413.46 g/mol. Its IUPAC name is 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid
PubChem CID3889127
Molecular FormulaC20H19N3O5S
Molecular Weight413.46 g/mol
Exact Mass413.10
IUPAC Name2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2nnc(SCC(=O)NC(Cc3ccccc3)C(=O)O)o2)cc1
InChIInChI=1S/C20H19N3O5S/c1-27-15-9-7-14(8-10-15)18-22-23-20(28-18)29-12-17(24)21-16(19(25)26)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,21,24)(H,25,26)
InChIKeyHFUFKBDXMJJGDC-UHFFFAOYSA-N
XLogP2.65
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

(2R)-3-(1H-indol-3-yl)-2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]propanoic acid
CID 51519783
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 1303061
methyl (2S)-2-[[2-[[5-[4-(diaminomethylideneamino)phenyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoate
CID 67715440
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(1-phenylbutyl)acetamide
CID 78495477
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7170628
2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7805684
2-[[5-(3,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 40627760
N-(2-benzylphenyl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2579177
N-(2,4-dimethoxyphenyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 2707033
N-[(3-chlorophenyl)methyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7240897
N-(1-naphthalen-2-ylethyl)-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78761530
N-[4-[benzyl(methyl)amino]phenyl]-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 60536185

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid (CID 3889127) is 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid is COc1ccc(-c2nnc(SCC(=O)NC(Cc3ccccc3)C(=O)O)o2)cc1.
What is the InChIKey of 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is HFUFKBDXMJJGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O5S/c1-27-15-9-7-14(8-10-15)18-22-23-20(28-18)29-12-17(24)21-16(19(25)26)11-13-5-3-2-4-6-13/h2-10,16H,11-12H2,1H3,(H,21,24)(H,25,26).
What are the key properties of 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid?
2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 413.46 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 3889127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).