2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid

C12H19N3O3 — CID 115288233

IUPAC2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC(C)C(C)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H19N3O3/c1-7(2)8(3)11(16)14-10(12(17)18)9-5-13-15(4)6-9/h5-8,10H,1-4H3,(H,14,16)(H,17,18)
InChIKeyFPVCETNXJLOMPP-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.95
Rot. Bonds5

About 2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid

2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288233) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288233
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCC(C)C(C)C(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H19N3O3/c1-7(2)8(3)11(16)14-10(12(17)18)9-5-13-15(4)6-9/h5-8,10H,1-4H3,(H,14,16)(H,17,18)
InChIKeyFPVCETNXJLOMPP-UHFFFAOYSA-N
XLogP0.95
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761
2-[[(2R)-2-amino-3,3-dimethylbutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 103930364
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288800
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288733
2-[(5-amino-2-methylpentanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 112547719
2-(2-aminopentanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279611
2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
CID 115288194
2-(1-methylpyrazol-4-yl)-2-(prop-2-enoylamino)acetic acid
CID 115287988
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[(3-amino-2,2,3-trimethylbutanoyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288784
2-(tert-butylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288293

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288233) is 2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid is CC(C)C(C)C(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is FPVCETNXJLOMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-7(2)8(3)11(16)14-10(12(17)18)9-5-13-15(4)6-9/h5-8,10H,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid?
2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 253.30 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylbutanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).