(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

C12H20N4O3S — CID 106037970

IUPAC(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCc1cnn(C)c1C)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-8-9(7-14-16(8)2)6-13-12(19)15-10(11(17)18)4-5-20-3/h7,10H,4-6H2,1-3H3,(H,17,18)(H2,13,15,19)/t10-/m1/s1
InChIKeyDREBIVKCTSHGTK-SNVBAGLBSA-N
MW300.38 g/mol
LogP0.73
Rot. Bonds7

About (2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid

(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 106037970) has the molecular formula C12H20N4O3S and a molecular weight of 300.38 g/mol. Its IUPAC name is (2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID106037970
Molecular FormulaC12H20N4O3S
Molecular Weight300.38 g/mol
Exact Mass300.13
IUPAC Name(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](NC(=O)NCc1cnn(C)c1C)C(=O)O
InChIInChI=1S/C12H20N4O3S/c1-8-9(7-14-16(8)2)6-13-12(19)15-10(11(17)18)4-5-20-3/h7,10H,4-6H2,1-3H3,(H,17,18)(H2,13,15,19)/t10-/m1/s1
InChIKeyDREBIVKCTSHGTK-SNVBAGLBSA-N
XLogP0.73
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[(1,5-dimethylpyrazol-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

(2R)-5-amino-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-5-oxopentanoic acid
CID 106037774
2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]pent-4-ynoic acid
CID 106037684
(2R)-2-[(3-methyl-4-pyridinyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 104941436
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544
2-[(2-chloro-4-methylphenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106861975
3-cyclopropyl-3-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]propanoic acid
CID 106037678
2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108813299
5-[(1-carboxy-3-methylsulfanylpropyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 44823930
2-[(4-ethyl-1,2,4-triazol-3-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106303816
2-acetamido-3-[(1,5-dimethylpyrazol-4-yl)methylamino]propanoic acid
CID 106035702
(2R)-4-methylsulfanyl-2-(1,2-oxazol-5-ylmethylcarbamoylamino)butanoic acid
CID 106421210
(2R)-4-methylsulfanyl-2-(pyrimidin-4-ylmethylcarbamoylamino)butanoic acid
CID 114111841

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid (CID 106037970) is (2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is CSCC[C@@H](NC(=O)NCc1cnn(C)c1C)C(=O)O.
What is the InChIKey of (2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is DREBIVKCTSHGTK-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H20N4O3S/c1-8-9(7-14-16(8)2)6-13-12(19)15-10(11(17)18)4-5-20-3/h7,10H,4-6H2,1-3H3,(H,17,18)(H2,13,15,19)/t10-/m1/s1.
What are the key properties of (2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid?
(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 300.38 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 106037970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).