2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid

C9H13NO3 — CID 82407325

IUPAC2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid
SMILESCc1ncoc1C(C)C(C)C(=O)O
InChIInChI=1S/C9H13NO3/c1-5(6(2)9(11)12)8-7(3)10-4-13-8/h4-6H,1-3H3,(H,11,12)
InChIKeyKRXXCNQBKSSLFV-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.81
Rot. Bonds3

About 2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid

2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid (PubChem CID 82407325) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid
PubChem CID82407325
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid
SMILESCc1ncoc1C(C)C(C)C(=O)O
InChIInChI=1S/C9H13NO3/c1-5(6(2)9(11)12)8-7(3)10-4-13-8/h4-6H,1-3H3,(H,11,12)
InChIKeyKRXXCNQBKSSLFV-UHFFFAOYSA-N
XLogP1.81
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid?
The IUPAC name of 2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid (CID 82407325) is 2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid.
What is the SMILES notation for 2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid?
The canonical SMILES for 2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid is Cc1ncoc1C(C)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid?
The InChIKey is KRXXCNQBKSSLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5(6(2)9(11)12)8-7(3)10-4-13-8/h4-6H,1-3H3,(H,11,12).
What are the key properties of 2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid?
2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid has a molecular weight of 183.21 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-1,3-oxazol-5-yl)butanoic acid is sourced from PubChem (CID 82407325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).