2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid

C13H22N4O3 — CID 64771433

IUPAC2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCc1ccn(C(C)C)n1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-13(4,11(18)19)15-12(20)14-8-10-6-7-17(16-10)9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,19)(H2,14,15,20)
InChIKeyHOZWBXCGBJIXEH-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.52
Rot. Bonds6

About 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid

2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 64771433) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID64771433
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCc1ccn(C(C)C)n1)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-5-13(4,11(18)19)15-12(20)14-8-10-6-7-17(16-10)9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,19)(H2,14,15,20)
InChIKeyHOZWBXCGBJIXEH-UHFFFAOYSA-N
XLogP1.52
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-propan-2-ylpyrazol-3-yl)methyl]butanamide
CID 171523336
2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 79801072
2-[(4-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16788213
2,2-dimethyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-1-amine
CID 103699639
3-(ethylamino)-3-methyl-1-(1-propan-2-ylpyrazol-3-yl)butan-2-one
CID 116566073
2-methyl-2-[(1-methylpyrazol-3-yl)carbamoylamino]butanoic acid
CID 79801340
2-methyl-2-[(1-phenylpyrazol-3-yl)methylamino]butanoic acid
CID 79790094
3-ethyl-3-hydroxy-1-(1-propan-2-ylpyrazol-3-yl)pentan-2-one
CID 103447034
2-[(3-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 16794312
2-amino-3-(1-propan-2-ylpyrazol-3-yl)propanoic acid
CID 64772542
1-[(1-propan-2-ylpyrazol-3-yl)methyl]-3-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 71989902
2-[(2-chloro-5-fluorophenyl)methylcarbamoylamino]-2-methylbutanoic acid
CID 102615305

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid (CID 64771433) is 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid is CCC(C)(NC(=O)NCc1ccn(C(C)C)n1)C(=O)O.
What is the InChIKey of 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is HOZWBXCGBJIXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-5-13(4,11(18)19)15-12(20)14-8-10-6-7-17(16-10)9(2)3/h6-7,9H,5,8H2,1-4H3,(H,18,19)(H2,14,15,20).
What are the key properties of 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.52, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 64771433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).