2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid

C13H22N4O3 — CID 115430335

IUPAC2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C(N)c1cnn(C)c1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-13(5-2,12(19)20)8-15-11(18)10(14)9-6-16-17(3)7-9/h6-7,10H,4-5,8,14H2,1-3H3,(H,15,18)(H,19,20)
InChIKeySNUNJASGFVNEQQ-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.43
Rot. Bonds7

About 2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid

2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid (PubChem CID 115430335) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
PubChem CID115430335
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNC(=O)C(N)c1cnn(C)c1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-4-13(5-2,12(19)20)8-15-11(18)10(14)9-6-16-17(3)7-9/h6-7,10H,4-5,8,14H2,1-3H3,(H,15,18)(H,19,20)
InChIKeySNUNJASGFVNEQQ-UHFFFAOYSA-N
XLogP0.43
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
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-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]acetic acid
CID 115290299
2-amino-N-(2-methyl-2-phenylpropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290258
2-amino-N-(3-methylpentan-3-yl)-2-(1-methylpyrazol-4-yl)acetamide
CID 106328550
N-(2-acetamidoethyl)-2-amino-2-(1-methylpyrazol-4-yl)acetamide
CID 113279811
2-amino-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 115360077
2-amino-N-(3-aminopropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115290433
2-amino-N-(3-ethoxypropyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 115289645
6-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]hexanoic acid
CID 115290306
2-amino-N-(3-ethyl-2-hydroxypentyl)-2-(1-methylpyrazol-4-yl)acetamide
CID 106286706
2-amino-N-but-3-ynyl-2-(1-methylpyrazol-4-yl)acetamide
CID 115290756
5-[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]pentanamide
CID 114162023
2-amino-2-(1-methylpyrazol-4-yl)-N-(2-propan-2-yloxyethyl)acetamide
CID 104761168

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid (CID 115430335) is 2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNC(=O)C(N)c1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
The InChIKey is SNUNJASGFVNEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-13(5-2,12(19)20)8-15-11(18)10(14)9-6-16-17(3)7-9/h6-7,10H,4-5,8,14H2,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid?
2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid has a molecular weight of 282.34 g/mol, XLogP of 0.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-amino-2-(1-methylpyrazol-4-yl)acetyl]amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).