2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid

C12H19N3O3 — CID 119199294

IUPAC2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)CCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-12(2,11(17)18)14-10(16)6-5-9-7-13-15(3)8-9/h7-8H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyMFLXQBLIJOULJI-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.72
Rot. Bonds6

About 2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid

2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid (PubChem CID 119199294) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid
PubChem CID119199294
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid
SMILESCCC(C)(NC(=O)CCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C12H19N3O3/c1-4-12(2,11(17)18)14-10(16)6-5-9-7-13-15(3)8-9/h7-8H,4-6H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyMFLXQBLIJOULJI-UHFFFAOYSA-N
XLogP0.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[(1-methylpyrazol-4-yl)methylamino]butanoic acid
CID 78969503
N-(1-amino-2,3-dimethylbutan-2-yl)-3-(1-methylpyrazol-4-yl)propanamide;dihydrochloride
CID 119608019
(2S,3S)-3-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119194048
N-(2-hydroxypropyl)-3-(1-methylpyrazol-4-yl)propanamide
CID 110900059
5,5-dimethyl-1-(1-methylpyrazol-4-yl)hexan-3-one
CID 103007465
4-methyl-1-(1-methylpyrazol-4-yl)pentan-3-one
CID 62126204
1-(ethylamino)-2-methyl-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103023663
5-[3-(1-methylpyrazol-4-yl)propanoylamino]pentanoic acid
CID 119234671
3-(1-methylpyrazol-4-yl)-N-[(1S)-1-phenylbutyl]propanamide
CID 94580103
4-[3-(1-methylpyrazol-4-yl)propanoylamino]-4-phenylbutanoic acid
CID 119201149
2-[(4-tert-butylbenzoyl)amino]-2-methyl-5-(1-methylpyrazol-4-yl)pentanoic acid
CID 167119422
N-[(2S)-2-methylbutyl]sulfonyl-3-(1-methylpyrazol-4-yl)propanamide
CID 96531022

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid (CID 119199294) is 2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid is CCC(C)(NC(=O)CCc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid?
The InChIKey is MFLXQBLIJOULJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-4-12(2,11(17)18)14-10(16)6-5-9-7-13-15(3)8-9/h7-8H,4-6H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid?
2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid has a molecular weight of 253.30 g/mol, XLogP of 0.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-(1-methylpyrazol-4-yl)propanoylamino]butanoic acid is sourced from PubChem (CID 119199294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).