4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid

C9H12N2O4 — CID 65488518

IUPAC4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid
SMILESCc1noc(NC(=O)CCC(=O)O)c1C
InChIInChI=1S/C9H12N2O4/c1-5-6(2)11-15-9(5)10-7(12)3-4-8(13)14/h3-4H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyBVOBKCSERBAXOQ-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.09
Rot. Bonds4

About 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid

4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid (PubChem CID 65488518) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid
PubChem CID65488518
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid
SMILESCc1noc(NC(=O)CCC(=O)O)c1C
InChIInChI=1S/C9H12N2O4/c1-5-6(2)11-15-9(5)10-7(12)3-4-8(13)14/h3-4H2,1-2H3,(H,10,12)(H,13,14)
InChIKeyBVOBKCSERBAXOQ-UHFFFAOYSA-N
XLogP1.09
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid (CID 65488518) is 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid is Cc1noc(NC(=O)CCC(=O)O)c1C.
What is the InChIKey of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid?
The InChIKey is BVOBKCSERBAXOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-5-6(2)11-15-9(5)10-7(12)3-4-8(13)14/h3-4H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid?
4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid has a molecular weight of 212.20 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethyl-1,2-oxazol-5-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 65488518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).