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

C13H14N2O4S — CID 9484324

IUPAC(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(Cc2nnc(S[C@H](C)C(=O)O)o2)cc1
InChIInChI=1S/C13H14N2O4S/c1-8(12(16)17)20-13-15-14-11(19-13)7-9-3-5-10(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyVXODQGAYRLQMFM-MRVPVSSYSA-N
MW294.33 g/mol
LogP2.23
Rot. Bonds6

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

(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (PubChem CID 9484324) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is (2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
PubChem CID9484324
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
SMILESCOc1ccc(Cc2nnc(S[C@H](C)C(=O)O)o2)cc1
InChIInChI=1S/C13H14N2O4S/c1-8(12(16)17)20-13-15-14-11(19-13)7-9-3-5-10(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17)/t8-/m1/s1
InChIKeyVXODQGAYRLQMFM-MRVPVSSYSA-N
XLogP2.23
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-di(propan-2-yl)propanamide
CID 51236207
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-prop-2-ynylpropanamide
CID 134037702
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)propanamide
CID 8854541
(2S)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-morpholin-4-ylpropan-1-one
CID 51683488
(2R)-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7800856
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetic acid
CID 9484318
(2S)-N-(2-methoxy-5-methylphenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8854255
(2R)-N-(3-fluorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 8854214
2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 6472531
(2R)-1-(1H-indol-3-yl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propan-1-one
CID 7800747
propan-2-yl 2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 102603006
(2S)-2-[[5-[(3-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 862352

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The IUPAC name of (2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid (CID 9484324) is (2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid.
What is the SMILES notation for (2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The canonical SMILES for (2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is COc1ccc(Cc2nnc(S[C@H](C)C(=O)O)o2)cc1.
What is the InChIKey of (2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
The InChIKey is VXODQGAYRLQMFM-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-8(12(16)17)20-13-15-14-11(19-13)7-9-3-5-10(18-2)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,17)/t8-/m1/s1.
What are the key properties of (2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid?
(2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid has a molecular weight of 294.33 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 9484324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).