3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid

C14H16N2O3 — CID 122044219

IUPAC3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid
SMILESCc1cc(CNc2cccc(CCC(=O)O)c2)no1
InChIInChI=1S/C14H16N2O3/c1-10-7-13(16-19-10)9-15-12-4-2-3-11(8-12)5-6-14(17)18/h2-4,7-8,15H,5-6,9H2,1H3,(H,17,18)
InChIKeyVFDYWKDYHBASLR-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.61
Rot. Bonds6

About 3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid

3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid (PubChem CID 122044219) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid
PubChem CID122044219
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid
SMILESCc1cc(CNc2cccc(CCC(=O)O)c2)no1
InChIInChI=1S/C14H16N2O3/c1-10-7-13(16-19-10)9-15-12-4-2-3-11(8-12)5-6-14(17)18/h2-4,7-8,15H,5-6,9H2,1H3,(H,17,18)
InChIKeyVFDYWKDYHBASLR-UHFFFAOYSA-N
XLogP2.61
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2-methylpyrimidin-4-yl)methylamino]phenyl]propanoic acid
CID 122044243
3-[3-[(3-methyl-1,2-oxazol-4-yl)methylamino]phenyl]propanoic acid
CID 122044267
3-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)phenyl]propanoic acid
CID 122044428
3-[3-[(2-propan-2-ylpyrazol-3-yl)methylamino]phenyl]propanoic acid
CID 122044316
3-(3-methoxyphenyl)-N-[(5-methyl-1,2-oxazol-3-yl)methyl]propanamide
CID 47399076
3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044436
N-[(5-methyl-1,2-oxazol-3-yl)methyl]naphthalen-2-amine
CID 60685428
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
3-[3-[(5-methyl-1,2-oxazole-4-carbonyl)amino]phenyl]propanoic acid
CID 115339293
3-[3-(4-methylpentylamino)phenyl]propanoic acid
CID 122044389
3-amino-2-[(5-methyl-1,2-oxazol-3-yl)methylamino]benzoic acid
CID 112578662
3-[3-(tert-butylcarbamoylamino)phenyl]propanoic acid
CID 115339448

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid (CID 122044219) is 3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid is Cc1cc(CNc2cccc(CCC(=O)O)c2)no1.
What is the InChIKey of 3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid?
The InChIKey is VFDYWKDYHBASLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-7-13(16-19-10)9-15-12-4-2-3-11(8-12)5-6-14(17)18/h2-4,7-8,15H,5-6,9H2,1H3,(H,17,18).
What are the key properties of 3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid?
3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(5-methyl-1,2-oxazol-3-yl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).