3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid

C9H14N2O3 — CID 43468274

IUPAC3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid
SMILESCC(C)C(NCc1ccno1)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-6(2)8(9(12)13)10-5-7-3-4-11-14-7/h3-4,6,8,10H,5H2,1-2H3,(H,12,13)
InChIKeyIQXFQEKPZHSRKU-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.87
Rot. Bonds5

About 3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid

3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid (PubChem CID 43468274) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is 3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid
PubChem CID43468274
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid
SMILESCC(C)C(NCc1ccno1)C(=O)O
InChIInChI=1S/C9H14N2O3/c1-6(2)8(9(12)13)10-5-7-3-4-11-14-7/h3-4,6,8,10H,5H2,1-2H3,(H,12,13)
InChIKeyIQXFQEKPZHSRKU-UHFFFAOYSA-N
XLogP0.87
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,3,3-Trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylamino)propanoic acid
CID 79789409
1,1-difluoro-N-(1,2-oxazol-5-ylmethyl)propan-2-amine
CID 106414984
3,3,3-Trifluoro-2-[(1,2-oxazol-5-ylmethylamino)methyl]propanoic acid
CID 106419760
3,3,3-Trifluoro-2-methyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)propanoic acid
CID 114186706
2,2-Difluoro-3-{[(1,2-oxazol-5-yl)methyl]amino}propanoic acid
CID 165789206
4-(1,2-Oxazole-5-carbonylamino)butanoic acid
CID 20074999
1-(Isoxazol-5-yl)-N-methylmethanamine
CID 23006271
2-(1,2-Oxazole-5-carbonylamino)propanoic acid
CID 43209786
Ethyl-isoxazol-5-ylmethyl-amine
CID 57419854
2-methyl-N-(1,2-oxazol-5-ylmethyl)propan-2-amine
CID 59539260
N-(1,2-oxazol-5-ylmethyl)propan-2-amine
CID 60683233
1,2-Oxazol-5-ylmethylcarbamic acid
CID 90046543

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid?
The IUPAC name of 3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid (CID 43468274) is 3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid?
The canonical SMILES for 3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid is CC(C)C(NCc1ccno1)C(=O)O.
What is the InChIKey of 3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid?
The InChIKey is IQXFQEKPZHSRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-6(2)8(9(12)13)10-5-7-3-4-11-14-7/h3-4,6,8,10H,5H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid?
3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,2-oxazol-5-ylmethylamino)butanoic acid is sourced from PubChem (CID 43468274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).