2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid

C9H12N2O4 — CID 82820653

IUPAC2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCc1ccon1
InChIInChI=1S/C9H12N2O4/c1-9(2,8(13)14)7(12)10-5-6-3-4-15-11-6/h3-4H,5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeySLLPMXPFYXBDKY-UHFFFAOYSA-N
MW212.20 g/mol
LogP0.40
Rot. Bonds4

About 2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid

2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid (PubChem CID 82820653) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid
PubChem CID82820653
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)NCc1ccon1
InChIInChI=1S/C9H12N2O4/c1-9(2,8(13)14)7(12)10-5-6-3-4-15-11-6/h3-4H,5H2,1-2H3,(H,10,12)(H,13,14)
InChIKeySLLPMXPFYXBDKY-UHFFFAOYSA-N
XLogP0.40
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 ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-methyl-N-(1,2-oxazol-3-ylmethyl)pentanamide
CID 81171219
2-methyl-4-(1,2-oxazol-3-ylmethylamino)-4-oxo-2-propan-2-ylbutanoic acid
CID 81170966
4-(1,2-oxazol-3-ylmethylamino)benzoic acid
CID 81178228
2,2-dimethyl-3-[(2-methylpyrimidin-4-yl)methylamino]-3-oxopropanoic acid
CID 82821483
2-(methylamino)-N-(1,2-oxazol-3-ylmethyl)acetamide
CID 81171210
1-amino-3-(1,2-oxazol-3-ylmethyl)urea
CID 81177768
N-(1,2-oxazol-3-ylmethyl)-4-oxopentanamide
CID 79493303
1-(1,2-oxazol-3-ylmethyl)-3-propylurea
CID 115672343
(2S)-3,3-dimethyl-2-(1,2-oxazol-3-ylmethylamino)butanamide
CID 71866136
1-[2-(4-tert-butylphenyl)-2-methylpropyl]-3-(1,2-oxazol-3-ylmethyl)urea
CID 91646314
1-methyl-N-(1,2-oxazol-3-ylmethyl)cyclopropane-1-carboxamide
CID 131086599
2-[1,2-oxazol-3-ylmethylcarbamoyl(propyl)amino]acetic acid
CID 81177360

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid?
The IUPAC name of 2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid (CID 82820653) is 2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid?
The canonical SMILES for 2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)NCc1ccon1.
What is the InChIKey of 2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid?
The InChIKey is SLLPMXPFYXBDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-9(2,8(13)14)7(12)10-5-6-3-4-15-11-6/h3-4H,5H2,1-2H3,(H,10,12)(H,13,14).
What are the key properties of 2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid?
2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid has a molecular weight of 212.20 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(1,2-oxazol-3-ylmethylamino)-3-oxopropanoic acid is sourced from PubChem (CID 82820653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).