(2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

C13H14N2O5S — CID 862352

IUPAC(2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCOc1cccc(OCc2nnc(S[C@@H](C)C(=O)O)o2)c1
InChIInChI=1S/C13H14N2O5S/c1-8(12(16)17)21-13-15-14-11(20-13)7-19-10-5-3-4-9(6-10)18-2/h3-6,8H,7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyAJWJYAJUSLZFND-QMMMGPOBSA-N
MW310.33 g/mol
LogP2.22
Rot. Bonds7

About (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid

(2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 862352) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID862352
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Name(2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCOc1cccc(OCc2nnc(S[C@@H](C)C(=O)O)o2)c1
InChIInChI=1S/C13H14N2O5S/c1-8(12(16)17)21-13-15-14-11(20-13)7-19-10-5-3-4-9(6-10)18-2/h3-6,8H,7H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyAJWJYAJUSLZFND-QMMMGPOBSA-N
XLogP2.22
TPSA94.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 862358
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484324
(2R)-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484411
(2R)-2-[[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 7444473
(2R)-N-(4-fluorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7612344
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetonitrile
CID 3171553
(2S)-N-(3-chlorophenyl)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7611624
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 92531422
2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(4-nitrophenyl)ethanone
CID 92644547
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
4-[(2S)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 27323831
4-[(2R)-2-[[5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 27323829

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 862352) is (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is COc1cccc(OCc2nnc(S[C@@H](C)C(=O)O)o2)c1.
What is the InChIKey of (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is AJWJYAJUSLZFND-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-8(12(16)17)21-13-15-14-11(20-13)7-19-10-5-3-4-9(6-10)18-2/h3-6,8H,7H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
(2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 310.33 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 862352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).