2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid

C11H18N4O3 — CID 54982702

IUPAC2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)NCc1cn[nH]c1
InChIInChI=1S/C11H18N4O3/c1-3-8(2)15(7-10(16)17)11(18)12-4-9-5-13-14-6-9/h5-6,8H,3-4,7H2,1-2H3,(H,12,18)(H,13,14)(H,16,17)
InChIKeyJNSBTIRZGHLVOE-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.80
Rot. Bonds6

About 2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid

2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid (PubChem CID 54982702) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid.

Molecular Properties

Compound Name2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid
PubChem CID54982702
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)NCc1cn[nH]c1
InChIInChI=1S/C11H18N4O3/c1-3-8(2)15(7-10(16)17)11(18)12-4-9-5-13-14-6-9/h5-6,8H,3-4,7H2,1-2H3,(H,12,18)(H,13,14)(H,16,17)
InChIKeyJNSBTIRZGHLVOE-UHFFFAOYSA-N
XLogP0.80
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid?
The IUPAC name of 2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid (CID 54982702) is 2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid.
What is the SMILES notation for 2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid?
The canonical SMILES for 2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid is CCC(C)N(CC(=O)O)C(=O)NCc1cn[nH]c1.
What is the InChIKey of 2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid?
The InChIKey is JNSBTIRZGHLVOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-8(2)15(7-10(16)17)11(18)12-4-9-5-13-14-6-9/h5-6,8H,3-4,7H2,1-2H3,(H,12,18)(H,13,14)(H,16,17).
What are the key properties of 2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid?
2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid has a molecular weight of 254.29 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butan-2-yl(1H-pyrazol-4-ylmethylcarbamoyl)amino]acetic acid is sourced from PubChem (CID 54982702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).