3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid

C13H22N4O3 — CID 61439818

IUPAC3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCN(Cc1cnn(C)c1)C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N4O3/c1-13(2,3)10(11(18)19)15-12(20)16(4)7-9-6-14-17(5)8-9/h6,8,10H,7H2,1-5H3,(H,15,20)(H,18,19)
InChIKeyXBFRVAUHGZVASL-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.06
Rot. Bonds4

About 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid

3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid (PubChem CID 61439818) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid
PubChem CID61439818
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid
SMILESCN(Cc1cnn(C)c1)C(=O)NC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H22N4O3/c1-13(2,3)10(11(18)19)15-12(20)16(4)7-9-6-14-17(5)8-9/h6,8,10H,7H2,1-5H3,(H,15,20)(H,18,19)
InChIKeyXBFRVAUHGZVASL-UHFFFAOYSA-N
XLogP1.06
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid with MolForge

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Related Compounds

1-methyl-3-[(1R)-2-methyl-1-phenylpropyl]-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 30302557
(2S)-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61439965
(2R)-2-amino-N,3,3-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]butanamide
CID 103929109
2,2-dimethyl-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropanoic acid
CID 82820708
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[(1R)-2-methyl-1-thiophen-2-ylpropyl]urea
CID 95129803
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 61198123
(2R)-3,3-dimethyl-2-[(1-methylpyrazol-4-yl)carbamoylamino]butanoic acid
CID 103927622
2-amino-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 61265030
(2S)-3,3-dimethyl-2-[(1-methylpyrazole-4-carbonyl)amino]butanoic acid
CID 61143521
3-(4-hydroxy-1-phenylbutyl)-1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 111456188
1-methyl-1-[(1-methylpyrazol-4-yl)methyl]urea
CID 60703151
(2S)-2-[[(3-chlorophenyl)methyl-methylcarbamoyl]amino]-3,3-dimethylbutanoic acid
CID 61417413

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
The IUPAC name of 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid (CID 61439818) is 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
The canonical SMILES for 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid is CN(Cc1cnn(C)c1)C(=O)NC(C(=O)O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
The InChIKey is XBFRVAUHGZVASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-13(2,3)10(11(18)19)15-12(20)16(4)7-9-6-14-17(5)8-9/h6,8,10H,7H2,1-5H3,(H,15,20)(H,18,19).
What are the key properties of 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid?
3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[[methyl-[(1-methylpyrazol-4-yl)methyl]carbamoyl]amino]butanoic acid is sourced from PubChem (CID 61439818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).