2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid

C9H13N3O4 — CID 106096953

IUPAC2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(CC(N)=O)Nc1nc(C(=O)O)co1
InChIInChI=1S/C9H13N3O4/c1-9(2,3-6(10)13)12-8-11-5(4-16-8)7(14)15/h4H,3H2,1-2H3,(H2,10,13)(H,11,12)(H,14,15)
InChIKeyJWTXSHAATSQDDO-UHFFFAOYSA-N
MW227.22 g/mol
LogP0.44
Rot. Bonds5

About 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid

2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid (PubChem CID 106096953) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid
PubChem CID106096953
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid
SMILESCC(C)(CC(N)=O)Nc1nc(C(=O)O)co1
InChIInChI=1S/C9H13N3O4/c1-9(2,3-6(10)13)12-8-11-5(4-16-8)7(14)15/h4H,3H2,1-2H3,(H2,10,13)(H,11,12)(H,14,15)
InChIKeyJWTXSHAATSQDDO-UHFFFAOYSA-N
XLogP0.44
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluoropropylamino)-1,3-oxazole-4-carboxylic acid
CID 166178227
2-[3-(methanesulfonamido)propylamino]-1,3-oxazole-4-carboxylic acid
CID 106339812
2-(7-methyloctylamino)-1,3-oxazole-4-carboxylic acid
CID 107815533
2-[(5-methyl-1,3-oxazol-2-yl)methylamino]-1,3-oxazole-4-carboxylic acid
CID 106373101
2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-1,3-oxazole-4-carboxylic acid
CID 114982862
4-[(4-amino-2-methyl-4-oxobutan-2-yl)carbamoyl]pyridine-2-carboxylic acid
CID 106098142
2-[(1-hydroxy-4,4-dimethylcyclohexyl)methylamino]-1,3-oxazole-4-carboxylic acid
CID 114093594
2-[2-(ethylsulfamoyl)ethylamino]-1,3-oxazole-4-carboxylic acid
CID 106339929
ethyl 2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-1,3-oxazole-4-carboxylate
CID 114008821
methyl 6-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]pyridazine-3-carboxylate
CID 106097307
2-(2-piperidin-1-ylpropylamino)-1,3-oxazole-4-carboxylic acid
CID 113377235
2-(pent-1-yn-3-ylamino)-1,3-oxazole-4-carboxylic acid
CID 106230962

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid (CID 106096953) is 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid is CC(C)(CC(N)=O)Nc1nc(C(=O)O)co1.
What is the InChIKey of 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid?
The InChIKey is JWTXSHAATSQDDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-9(2,3-6(10)13)12-8-11-5(4-16-8)7(14)15/h4H,3H2,1-2H3,(H2,10,13)(H,11,12)(H,14,15).
What are the key properties of 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid?
2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of 0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-methyl-4-oxobutan-2-yl)amino]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 106096953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).