3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid

C13H22N4O4 — CID 79233236

IUPAC3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCc1nn(C)c(C)c1CNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H22N4O4/c1-8-10(9(2)17(4)16-8)6-14-12(20)15-7-13(3,21)5-11(18)19/h21H,5-7H2,1-4H3,(H,18,19)(H2,14,15,20)
InChIKeyNPOAJDBTRVOTEE-UHFFFAOYSA-N
MW298.34 g/mol
LogP0.06
Rot. Bonds6

About 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid

3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid (PubChem CID 79233236) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
PubChem CID79233236
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
SMILESCc1nn(C)c(C)c1CNC(=O)NCC(C)(O)CC(=O)O
InChIInChI=1S/C13H22N4O4/c1-8-10(9(2)17(4)16-8)6-14-12(20)15-7-13(3,21)5-11(18)19/h21H,5-7H2,1-4H3,(H,18,19)(H2,14,15,20)
InChIKeyNPOAJDBTRVOTEE-UHFFFAOYSA-N
XLogP0.06
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 50.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
CID 113436555
methyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 110731133
N-(2-hydroxy-2-methylbutyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 65114850
3-hydroxy-3-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylcarbamoylamino]butanoic acid
CID 66002045
2-sulfanyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]acetamide
CID 79237772
3-(tert-butylamino)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 79236452
(2R)-4-hydroxy-2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 107828292
methyl 2-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]propanoate
CID 20964095
3-hydroxy-3-methyl-4-(methylcarbamoylamino)butanoic acid
CID 66003379
(2S)-2-amino-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]propanamide
CID 79236660
3-[3-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]pyrazol-1-yl]propanoic acid
CID 19623635
1-[[(2R)-oxolan-2-yl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 92750570

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The IUPAC name of 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid (CID 79233236) is 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid.
What is the SMILES notation for 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The canonical SMILES for 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid is Cc1nn(C)c(C)c1CNC(=O)NCC(C)(O)CC(=O)O.
What is the InChIKey of 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid?
The InChIKey is NPOAJDBTRVOTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-8-10(9(2)17(4)16-8)6-14-12(20)15-7-13(3,21)5-11(18)19/h21H,5-7H2,1-4H3,(H,18,19)(H2,14,15,20).
What are the key properties of 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid?
3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid has a molecular weight of 298.34 g/mol, XLogP of 0.06, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoylamino]butanoic acid is sourced from PubChem (CID 79233236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).