4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

C12H21N3O5 — CID 65300087

IUPAC4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(NC(=O)NC(=O)CC(C)(C)C(=O)O)C(=O)N(C)C
InChIInChI=1S/C12H21N3O5/c1-7(9(17)15(4)5)13-11(20)14-8(16)6-12(2,3)10(18)19/h7H,6H2,1-5H3,(H,18,19)(H2,13,14,16,20)
InChIKeyAEKKZWBLVMKSJT-UHFFFAOYSA-N
MW287.32 g/mol
LogP-0.21
Rot. Bonds5

About 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid

4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65300087) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65300087
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(NC(=O)NC(=O)CC(C)(C)C(=O)O)C(=O)N(C)C
InChIInChI=1S/C12H21N3O5/c1-7(9(17)15(4)5)13-11(20)14-8(16)6-12(2,3)10(18)19/h7H,6H2,1-5H3,(H,18,19)(H2,13,14,16,20)
InChIKeyAEKKZWBLVMKSJT-UHFFFAOYSA-N
XLogP-0.21
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid with MolForge

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Related Compounds

4-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 103111189
4-(3,3-dimethylbutan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 104828621
2,2-dimethyl-4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 65300238
2,2-dimethyl-4-oxo-4-(1-pyrrolidin-1-ylpropan-2-ylcarbamoylamino)butanoic acid
CID 65300289
4-(1-ethoxypropan-2-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 65301594
2,2-dimethyl-4-(octan-4-ylcarbamoylamino)-4-oxobutanoic acid
CID 106019803
(2R)-N,N-dimethyl-2-(methylcarbamoylamino)propanamide
CID 59006567
2,2-dimethyl-4-[1-(5-methylthiophen-2-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 65300338
4-(hex-1-yn-3-ylcarbamoylamino)-2,2-dimethyl-4-oxobutanoic acid
CID 114161407
4-[3-(dimethylamino)propylcarbamoylamino]-2,2-dimethyl-4-oxobutanoic acid
CID 65300125
N-[1-(dimethylamino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 60730592
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65301403

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid (CID 65300087) is 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is CC(NC(=O)NC(=O)CC(C)(C)C(=O)O)C(=O)N(C)C.
What is the InChIKey of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is AEKKZWBLVMKSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-7(9(17)15(4)5)13-11(20)14-8(16)6-12(2,3)10(18)19/h7H,6H2,1-5H3,(H,18,19)(H2,13,14,16,20).
What are the key properties of 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid?
4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 287.32 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)-1-oxopropan-2-yl]carbamoylamino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65300087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).