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

C14H16N2O3 — CID 43466304

IUPAC3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
SMILESCc1ccc(-c2cc(CNCCC(=O)O)on2)cc1
InChIInChI=1S/C14H16N2O3/c1-10-2-4-11(5-3-10)13-8-12(19-16-13)9-15-7-6-14(17)18/h2-5,8,15H,6-7,9H2,1H3,(H,17,18)
InChIKeyGKDRIZXEQOPYCY-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.21
Rot. Bonds6

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

3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid (PubChem CID 43466304) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
PubChem CID43466304
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid
SMILESCc1ccc(-c2cc(CNCCC(=O)O)on2)cc1
InChIInChI=1S/C14H16N2O3/c1-10-2-4-11(5-3-10)13-8-12(19-16-13)9-15-7-6-14(17)18/h2-5,8,15H,6-7,9H2,1H3,(H,17,18)
InChIKeyGKDRIZXEQOPYCY-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid?
The IUPAC name of 3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid (CID 43466304) is 3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid is Cc1ccc(-c2cc(CNCCC(=O)O)on2)cc1.
What is the InChIKey of 3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid?
The InChIKey is GKDRIZXEQOPYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-2-4-11(5-3-10)13-8-12(19-16-13)9-15-7-6-14(17)18/h2-5,8,15H,6-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid?
3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methylamino]propanoic acid is sourced from PubChem (CID 43466304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).