4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid

C12H21N3O3 — CID 114285761

IUPAC4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C#N)CN(C)C(=O)NCCC(C)(C)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-9(7-13)8-15(4)11(18)14-6-5-12(2,3)10(16)17/h9H,5-6,8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyYELULWVLHHEEGZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.29
Rot. Bonds6

About 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid

4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 114285761) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid
PubChem CID114285761
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid
SMILESCC(C#N)CN(C)C(=O)NCCC(C)(C)C(=O)O
InChIInChI=1S/C12H21N3O3/c1-9(7-13)8-15(4)11(18)14-6-5-12(2,3)10(16)17/h9H,5-6,8H2,1-4H3,(H,14,18)(H,16,17)
InChIKeyYELULWVLHHEEGZ-UHFFFAOYSA-N
XLogP1.29
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid (CID 114285761) is 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid is CC(C#N)CN(C)C(=O)NCCC(C)(C)C(=O)O.
What is the InChIKey of 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is YELULWVLHHEEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-9(7-13)8-15(4)11(18)14-6-5-12(2,3)10(16)17/h9H,5-6,8H2,1-4H3,(H,14,18)(H,16,17).
What are the key properties of 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid?
4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 255.32 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-cyanopropyl(methyl)carbamoyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 114285761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).