3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid

C13H22N4O3 — CID 122090426

IUPAC3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccnn1C(C)(C)C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-9(11(18)19)8-16(5)12(20)15-10-6-7-14-17(10)13(2,3)4/h6-7,9H,8H2,1-5H3,(H,15,20)(H,18,19)
InChIKeyFKMBSEBDORGVSM-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.82
Rot. Bonds4

About 3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid

3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid (PubChem CID 122090426) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
PubChem CID122090426
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)Nc1ccnn1C(C)(C)C)C(=O)O
InChIInChI=1S/C13H22N4O3/c1-9(11(18)19)8-16(5)12(20)15-10-6-7-14-17(10)13(2,3)4/h6-7,9H,8H2,1-5H3,(H,15,20)(H,18,19)
InChIKeyFKMBSEBDORGVSM-UHFFFAOYSA-N
XLogP1.82
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3-[methyl(pyrimidin-2-ylcarbamoyl)amino]propanoic acid
CID 55007752
3-[[2-(4,6-dimethylpyrimidin-2-yl)pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091236
3-[[2-[(2-bromophenyl)methyl]pyrazol-3-yl]carbamoyl-methylamino]-2-methylpropanoic acid
CID 122090623
2-methyl-3-[methyl-[(1-methylpyrazol-3-yl)carbamoyl]amino]propanoic acid
CID 55007522
2-methyl-3-[methyl-[(5-methyl-2-pyridinyl)carbamoyl]amino]propanoic acid
CID 122089410
3-[(4-bromo-2-pyridinyl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122091610
2-methyl-3-[methyl-[(2-morpholin-4-yl-3-pyridinyl)carbamoyl]amino]propanoic acid
CID 122077569
3-[(2-benzyl-5-methylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid
CID 122075415
2-methyl-3-[methyl-[[4-(triazol-1-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122078901
2-methyl-3-[methyl-[[5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazol-3-yl]carbamoyl]amino]propanoic acid
CID 122075538
2-methyl-3-[methyl-[(5-methyl-1,3-thiazol-2-yl)carbamoyl]amino]propanoic acid
CID 55007172
2-methyl-3-[methyl-[[1-(4-methylphenyl)-5-propan-2-ylpyrazol-4-yl]carbamoyl]amino]propanoic acid
CID 122091322

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid (CID 122090426) is 3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid is CC(CN(C)C(=O)Nc1ccnn1C(C)(C)C)C(=O)O.
What is the InChIKey of 3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
The InChIKey is FKMBSEBDORGVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-9(11(18)19)8-16(5)12(20)15-10-6-7-14-17(10)13(2,3)4/h6-7,9H,8H2,1-5H3,(H,15,20)(H,18,19).
What are the key properties of 3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid?
3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid has a molecular weight of 282.34 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butylpyrazol-3-yl)carbamoyl-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 122090426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).