4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid

C12H19N3O4 — CID 65301403

IUPAC4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(CC#N)N(C)C(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-8(5-6-13)15(4)11(19)14-9(16)7-12(2,3)10(17)18/h8H,5,7H2,1-4H3,(H,17,18)(H,14,16,19)
InChIKeySJDWRUPVQBVELE-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.96
Rot. Bonds5

About 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid

4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 65301403) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID65301403
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid
SMILESCC(CC#N)N(C)C(=O)NC(=O)CC(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O4/c1-8(5-6-13)15(4)11(19)14-9(16)7-12(2,3)10(17)18/h8H,5,7H2,1-4H3,(H,17,18)(H,14,16,19)
InChIKeySJDWRUPVQBVELE-UHFFFAOYSA-N
XLogP0.96
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid (CID 65301403) is 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid is CC(CC#N)N(C)C(=O)NC(=O)CC(C)(C)C(=O)O.
What is the InChIKey of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is SJDWRUPVQBVELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-8(5-6-13)15(4)11(19)14-9(16)7-12(2,3)10(17)18/h8H,5,7H2,1-4H3,(H,17,18)(H,14,16,19).
What are the key properties of 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid?
4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyanopropan-2-yl(methyl)carbamoyl]amino]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 65301403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).