2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

C11H18N4O3S — CID 108813299

IUPAC2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cc(C)n(C)n1)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-7-6-9(14-15(7)2)13-11(18)12-8(10(16)17)4-5-19-3/h6,8H,4-5H2,1-3H3,(H,16,17)(H2,12,13,14,18)
InChIKeyLAWGKPKSADTFNZ-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.06
Rot. Bonds6

About 2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid

2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 108813299) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID108813299
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)Nc1cc(C)n(C)n1)C(=O)O
InChIInChI=1S/C11H18N4O3S/c1-7-6-9(14-15(7)2)13-11(18)12-8(10(16)17)4-5-19-3/h6,8H,4-5H2,1-3H3,(H,16,17)(H2,12,13,14,18)
InChIKeyLAWGKPKSADTFNZ-UHFFFAOYSA-N
XLogP1.06
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(1-ethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 114251107
4-methylsulfanyl-2-[(5-phenyl-1,2-oxazol-3-yl)carbamoylamino]butanoic acid
CID 108812567
4-methylsulfanyl-2-[(1-methyl-1,2,4-triazol-3-yl)methylcarbamoylamino]butanoic acid
CID 113364544
(2R)-2-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 106037970
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
(2S)-2-[(5-methoxy-1-methylpyrazol-3-yl)carbamoylamino]pentanoic acid
CID 114256177
2-[(2-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61181164
(2R)-2-[(2,4-dibromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910045
4-methylsulfanyl-2-(1,2-oxazol-5-ylcarbamoylamino)butanoic acid
CID 108813989
2-[(2,3-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3693101
2-[(2-bromophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 61190148

Frequently Asked Questions

What is the IUPAC name of 2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid (CID 108813299) is 2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)Nc1cc(C)n(C)n1)C(=O)O.
What is the InChIKey of 2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LAWGKPKSADTFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-7-6-9(14-15(7)2)13-11(18)12-8(10(16)17)4-5-19-3/h6,8H,4-5H2,1-3H3,(H,16,17)(H2,12,13,14,18).
What are the key properties of 2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 286.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,5-dimethylpyrazol-3-yl)carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 108813299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).