3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid

C13H22N4O3 — CID 115290836

IUPAC3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCn1cc(C(N)C(=O)NC(C)(C)C(C)(C)C(=O)O)cn1
InChIInChI=1S/C13H22N4O3/c1-12(2,11(19)20)13(3,4)16-10(18)9(14)8-6-15-17(5)7-8/h6-7,9H,14H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyZFYTXHNUVVPAFP-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.43
Rot. Bonds5

About 3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid

3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid (PubChem CID 115290836) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid
PubChem CID115290836
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid
SMILESCn1cc(C(N)C(=O)NC(C)(C)C(C)(C)C(=O)O)cn1
InChIInChI=1S/C13H22N4O3/c1-12(2,11(19)20)13(3,4)16-10(18)9(14)8-6-15-17(5)7-8/h6-7,9H,14H2,1-5H3,(H,16,18)(H,19,20)
InChIKeyZFYTXHNUVVPAFP-UHFFFAOYSA-N
XLogP0.43
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 106187975
2-amino-N-(3-methylpentan-3-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 106328550
3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-3-methylbutanamide
CID 106096606
2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]acetic acid
CID 115290299
2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
CID 115430335
(2S)-4-amino-2-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-4-oxobutanoic acid
CID 103870099
2-amino-N-(2-methyl-2-phenylpropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290258
N-(2-acetamidoethyl)-2-amino-2-(1-methylpyrazol-4-yl)acetamide
CID 113279811
2-amino-N-(3-aminopropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290433
2-amino-N-(3,5-dimethylphenyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289627
6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid
CID 115290306
2-amino-N-(1-hydroxy-4-methylpentan-2-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290395

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid (CID 115290836) is 3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid is Cn1cc(C(N)C(=O)NC(C)(C)C(C)(C)C(=O)O)cn1.
What is the InChIKey of 3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
The InChIKey is ZFYTXHNUVVPAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-12(2,11(19)20)13(3,4)16-10(18)9(14)8-6-15-17(5)7-8/h6-7,9H,14H2,1-5H3,(H,16,18)(H,19,20).
What are the key properties of 3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid?
3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 115290836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).