(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid

C13H15N3O3 — CID 83194553

IUPAC(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
SMILESCc1ccc(-c2nc(CN[C@H](C)C(=O)O)no2)cc1
InChIInChI=1S/C13H15N3O3/c1-8-3-5-10(6-4-8)12-15-11(16-19-12)7-14-9(2)13(17)18/h3-6,9,14H,7H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyXGTNNLSSOOOYLP-SECBINFHSA-N
MW261.28 g/mol
LogP1.61
Rot. Bonds5

About (2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid

(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid (PubChem CID 83194553) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is (2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
PubChem CID83194553
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
SMILESCc1ccc(-c2nc(CN[C@H](C)C(=O)O)no2)cc1
InChIInChI=1S/C13H15N3O3/c1-8-3-5-10(6-4-8)12-15-11(16-19-12)7-14-9(2)13(17)18/h3-6,9,14H,7H2,1-2H3,(H,17,18)/t9-/m1/s1
InChIKeyXGTNNLSSOOOYLP-SECBINFHSA-N
XLogP1.61
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[5-(furan-2-yl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid
CID 83193795
N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-phenylacetamide
CID 53098206
N-[[5-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 55065816
4-fluoro-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 3506531
2-(methylamino)-3-[4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 155130872
4,4,4-trifluoro-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]butanamide
CID 53098243
2-(2-methylphenyl)-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 53098318
2-bromo-N-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 3903910
2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]propanamide
CID 107911409
1-methyl-1-[2-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(2-methylpropyl)urea
CID 53055195
2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]-N-(2-methylpropyl)acetamide
CID 46367603
2-[[2-(4-methylphenyl)-1,3-thiazol-5-yl]methylamino]propanoic acid
CID 120913270

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The IUPAC name of (2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid (CID 83194553) is (2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The canonical SMILES for (2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid is Cc1ccc(-c2nc(CN[C@H](C)C(=O)O)no2)cc1.
What is the InChIKey of (2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
The InChIKey is XGTNNLSSOOOYLP-SECBINFHSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-8-3-5-10(6-4-8)12-15-11(16-19-12)7-14-9(2)13(17)18/h3-6,9,14H,7H2,1-2H3,(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid?
(2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methylamino]propanoic acid is sourced from PubChem (CID 83194553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).