2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid

C11H18N4O3 — CID 79801072

IUPAC2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCc1ccnn1C)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-4-11(2,9(16)17)14-10(18)12-7-8-5-6-13-15(8)3/h5-6H,4,7H2,1-3H3,(H,16,17)(H2,12,14,18)
InChIKeyITMKBSXZKJKBMU-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.47
Rot. Bonds5

About 2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid

2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid (PubChem CID 79801072) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
PubChem CID79801072
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
SMILESCCC(C)(NC(=O)NCc1ccnn1C)C(=O)O
InChIInChI=1S/C11H18N4O3/c1-4-11(2,9(16)17)14-10(18)12-7-8-5-6-13-15(8)3/h5-6H,4,7H2,1-3H3,(H,16,17)(H2,12,14,18)
InChIKeyITMKBSXZKJKBMU-UHFFFAOYSA-N
XLogP0.47
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303675
1-methoxy-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 131154196
(2S)-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]pentanoic acid
CID 95395819
3-[(2-methylpyrazol-3-yl)methylcarbamoylamino]propanoic acid
CID 63303802
N-[(2-methylpyrazol-3-yl)methyl]acetamide
CID 19292671
(2S)-2-amino-3,3-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]butanamide
CID 63302481
3-methyl-4-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 81069445
(2S)-2-amino-3,3-dimethyl-N-[(2-methylpyrazol-3-yl)methyl]butanamide;hydrochloride
CID 119727683
2-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methylcarbamoylamino]butanoic acid
CID 64771433
2-[methyl-[(2-methylpyrazol-3-yl)methylcarbamoyl]amino]butanoic acid
CID 55205366
1-(2-hydroxy-2,5-dimethylhexyl)-3-[(2-methylpyrazol-3-yl)methyl]urea
CID 111454512
3-amino-3-methyl-N-[(2-methylpyrazol-3-yl)methyl]butanamide
CID 64678263

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid (CID 79801072) is 2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid is CCC(C)(NC(=O)NCc1ccnn1C)C(=O)O.
What is the InChIKey of 2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is ITMKBSXZKJKBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-4-11(2,9(16)17)14-10(18)12-7-8-5-6-13-15(8)3/h5-6H,4,7H2,1-3H3,(H,16,17)(H2,12,14,18).
What are the key properties of 2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid?
2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methylpyrazol-3-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 79801072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).