3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid

C10H14N2O4 — CID 62231610

IUPAC3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid
SMILESCc1noc(C)c1CN(C)C(=O)CC(=O)O
InChIInChI=1S/C10H14N2O4/c1-6-8(7(2)16-11-6)5-12(3)9(13)4-10(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeySJUZKKJMLKDWRJ-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.72
Rot. Bonds4

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid (PubChem CID 62231610) has the molecular formula C10H14N2O4 and a molecular weight of 226.23 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid
PubChem CID62231610
Molecular FormulaC10H14N2O4
Molecular Weight226.23 g/mol
Exact Mass226.10
IUPAC Name3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid
SMILESCc1noc(C)c1CN(C)C(=O)CC(=O)O
InChIInChI=1S/C10H14N2O4/c1-6-8(7(2)16-11-6)5-12(3)9(13)4-10(14)15/h4-5H2,1-3H3,(H,14,15)
InChIKeySJUZKKJMLKDWRJ-UHFFFAOYSA-N
XLogP0.72
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-2-(propan-2-ylamino)acetamide
CID 60963501
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-ethylsulfonyl-N-methylacetamide
CID 86827719
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-5-hydroxy-N-methylpentanamide
CID 79199241
2-amino-N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-2-oxoethyl]acetamide
CID 60964166
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-ethylamino]acetic acid
CID 61011467
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-N,N-dimethylacetamide
CID 47010607
2-cyclopentyloxy-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylacetamide
CID 75461539
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methylprop-2-enamide
CID 60949726
2-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl-methylamino]acetic acid
CID 43239752
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethyl-3-phenylbutanamide
CID 86852790
(2S)-2-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,3-dimethylbutanamide
CID 61164745
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylacetamide
CID 91839447

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid (CID 62231610) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid is Cc1noc(C)c1CN(C)C(=O)CC(=O)O.
What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid?
The InChIKey is SJUZKKJMLKDWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O4/c1-6-8(7(2)16-11-6)5-12(3)9(13)4-10(14)15/h4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid?
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid has a molecular weight of 226.23 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62231610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).