2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid

C11H19N3O2S — CID 64705302

IUPAC2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
SMILESCNC(C)(CC(C)Sc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-8(5-11(2,12-3)10(15)16)17-9-6-13-14(4)7-9/h6-8,12H,5H2,1-4H3,(H,15,16)
InChIKeyASOHPMYOHYXLMN-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.35
Rot. Bonds6

About 2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid

2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid (PubChem CID 64705302) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
PubChem CID64705302
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid
SMILESCNC(C)(CC(C)Sc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H19N3O2S/c1-8(5-11(2,12-3)10(15)16)17-9-6-13-14(4)7-9/h6-8,12H,5H2,1-4H3,(H,15,16)
InChIKeyASOHPMYOHYXLMN-UHFFFAOYSA-N
XLogP1.35
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propan-2-ylamino)pentanoate
CID 64703307
2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanamide
CID 64702917
methyl 2-(cyclopropylamino)-2-methyl-4-(1-methylpyrazol-4-yl)sulfanylpentanoate
CID 64705687
ethyl 2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentanoate
CID 64703505
4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoic acid
CID 64710227
2-methyl-4-(1-methylpyrazol-4-yl)sulfanyl-2-(propylamino)pentan-1-ol
CID 64818569
4-[(5-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(methylamino)pentanoic acid
CID 64703368
2-methyl-2-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 82238928
2-methyl-2-(methylamino)-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pentanoic acid
CID 106925200
2-methyl-2-(methylamino)-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pentanoic acid
CID 64711456
4,4,4-trifluoro-3-(1-methylpyrazol-4-yl)sulfanylbutanoic acid
CID 63100011
3-(1-methylpyrazol-4-yl)sulfanylbutan-1-amine
CID 61385321

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid?
The IUPAC name of 2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid (CID 64705302) is 2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid is CNC(C)(CC(C)Sc1cnn(C)c1)C(=O)O.
What is the InChIKey of 2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid?
The InChIKey is ASOHPMYOHYXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-8(5-11(2,12-3)10(15)16)17-9-6-13-14(4)7-9/h6-8,12H,5H2,1-4H3,(H,15,16).
What are the key properties of 2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid?
2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid has a molecular weight of 257.36 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(1-methylpyrazol-4-yl)sulfanylpentanoic acid is sourced from PubChem (CID 64705302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).