3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid

C14H13N3O4 — CID 46300082

IUPAC3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid
SMILESCOc1ccc(-c2nc(C#N)c(NCCC(=O)O)o2)cc1
InChIInChI=1S/C14H13N3O4/c1-20-10-4-2-9(3-5-10)13-17-11(8-15)14(21-13)16-7-6-12(18)19/h2-5,16H,6-7H2,1H3,(H,18,19)
InChIKeyBRMOKNNCUJYNPA-UHFFFAOYSA-N
MW287.28 g/mol
LogP2.11
Rot. Bonds6

About 3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid

3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid (PubChem CID 46300082) has the molecular formula C14H13N3O4 and a molecular weight of 287.28 g/mol. Its IUPAC name is 3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid
PubChem CID46300082
Molecular FormulaC14H13N3O4
Molecular Weight287.28 g/mol
Exact Mass287.09
IUPAC Name3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid
SMILESCOc1ccc(-c2nc(C#N)c(NCCC(=O)O)o2)cc1
InChIInChI=1S/C14H13N3O4/c1-20-10-4-2-9(3-5-10)13-17-11(8-15)14(21-13)16-7-6-12(18)19/h2-5,16H,6-7H2,1H3,(H,18,19)
InChIKeyBRMOKNNCUJYNPA-UHFFFAOYSA-N
XLogP2.11
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.28
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methoxyphenyl)-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
CID 2941177
2-(4-methoxyphenyl)-5-(pyridin-4-ylmethylamino)-1,3-oxazole-4-carbonitrile
CID 17012723
5-[(4-fluorophenyl)methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 2408635
4-[4-cyano-5-[(4-methoxyphenyl)methylamino]-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646253
2-(4-methoxyphenyl)-5-(4-methylanilino)-1,3-oxazole-4-carbonitrile
CID 23736098
2-(4-tert-butylphenyl)-5-(4-methoxyanilino)-1,3-oxazole-4-carbonitrile
CID 18822695
2-(3-methoxyphenyl)-5-(2-phenylethylamino)-1,3-oxazole-4-carbonitrile
CID 73254074
4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-dimethylbenzenesulfonamide
CID 16646185
3-[(4-cyano-2-phenyl-1,3-oxazol-5-yl)amino]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 39866576
4-[4-cyano-5-(2-methoxyethylamino)-1,3-oxazol-2-yl]-N,N-diethylbenzenesulfonamide
CID 16646235
2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-5-[2-(4-methoxyphenyl)ethylamino]-1,3-oxazole-4-carbonitrile
CID 16646577
5-[[4-(3-chloro-2-methylphenoxy)phenyl]methylamino]-2-(4-methoxyphenyl)-1,3-oxazole-4-carbonitrile
CID 163347468

Frequently Asked Questions

What is the IUPAC name of 3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid (CID 46300082) is 3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid is COc1ccc(-c2nc(C#N)c(NCCC(=O)O)o2)cc1.
What is the InChIKey of 3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid?
The InChIKey is BRMOKNNCUJYNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4/c1-20-10-4-2-9(3-5-10)13-17-11(8-15)14(21-13)16-7-6-12(18)19/h2-5,16H,6-7H2,1H3,(H,18,19).
What are the key properties of 3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid?
3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid has a molecular weight of 287.28 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-cyano-2-(4-methoxyphenyl)-1,3-oxazol-5-yl]amino]propanoic acid is sourced from PubChem (CID 46300082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).