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

C13H22N2O3 — CID 82318229

IUPAC2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid
SMILESCCCCCN(CC(C)C(=O)O)c1cc(C)on1
InChIInChI=1S/C13H22N2O3/c1-4-5-6-7-15(9-10(2)13(16)17)12-8-11(3)18-14-12/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyXEHWMJGMQFMXLX-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.70
Rot. Bonds8

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

2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid (PubChem CID 82318229) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid
PubChem CID82318229
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid
SMILESCCCCCN(CC(C)C(=O)O)c1cc(C)on1
InChIInChI=1S/C13H22N2O3/c1-4-5-6-7-15(9-10(2)13(16)17)12-8-11(3)18-14-12/h8,10H,4-7,9H2,1-3H3,(H,16,17)
InChIKeyXEHWMJGMQFMXLX-UHFFFAOYSA-N
XLogP2.70
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.70
H-Bond Donors ≤ 51
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 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid?
The IUPAC name of 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid (CID 82318229) is 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid is CCCCCN(CC(C)C(=O)O)c1cc(C)on1.
What is the InChIKey of 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid?
The InChIKey is XEHWMJGMQFMXLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-4-5-6-7-15(9-10(2)13(16)17)12-8-11(3)18-14-12/h8,10H,4-7,9H2,1-3H3,(H,16,17).
What are the key properties of 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid?
2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid has a molecular weight of 254.33 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(5-methyl-1,2-oxazol-3-yl)-pentylamino]propanoic acid is sourced from PubChem (CID 82318229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).