2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C11H18N4O3S — CID 54982323

IUPAC2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCc1cn[nH]c1C)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-7-8(6-13-15-7)5-12-11(18)14-9(10(16)17)3-4-19-2/h6,9H,3-5H2,1-2H3,(H,13,15)(H,16,17)(H2,12,14,18)
InChIKeyYMMMUGLDVNCACS-UHFFFAOYSA-N
MW286.36 g/mol
LogP0.72
Rot. Bonds7

About 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 54982323) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID54982323
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)NCc1cn[nH]c1C)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-7-8(6-13-15-7)5-12-11(18)14-9(10(16)17)3-4-19-2/h6,9H,3-5H2,1-2H3,(H,13,15)(H,16,17)(H2,12,14,18)
InChIKeyYMMMUGLDVNCACS-UHFFFAOYSA-N
XLogP0.72
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 50.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic 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

3,3,3-trifluoro-2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 79801201
2-(carbamoylamino)-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-4-methylsulfanylbutanamide
CID 54896711
(2S)-4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
CID 54982039
(2S)-3-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]pentanoic acid
CID 54982040
4-hydroxy-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982041
2-methyl-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 54982042
2-[cyclopropylmethyl-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]amino]acetic acid
CID 54982229
3-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 54982230
4-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982231
4-methylsulfanyl-2-(1H-pyrazol-4-ylmethylcarbamoylamino)butanoic acid
CID 54982273
1-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54982277
3-hydroxy-2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]butanoic acid
CID 54982321

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 54982323) is 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)NCc1cn[nH]c1C)C(=O)O.
What is the InChIKey of 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is YMMMUGLDVNCACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-7-8(6-13-15-7)5-12-11(18)14-9(10(16)17)3-4-19-2/h6,9H,3-5H2,1-2H3,(H,13,15)(H,16,17)(H2,12,14,18).
What are the key properties of 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 286.36 g/mol, XLogP of 0.72, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-1H-pyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 54982323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).