2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

C12H19N3O3S — CID 115288096

IUPAC2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCCCCSCC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H19N3O3S/c1-3-4-5-19-8-10(16)14-11(12(17)18)9-6-13-15(2)7-9/h6-7,11H,3-5,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyANJDIWHQMDRAJX-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.20
Rot. Bonds8

About 2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid

2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (PubChem CID 115288096) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
PubChem CID115288096
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid
SMILESCCCCSCC(=O)NC(C(=O)O)c1cnn(C)c1
InChIInChI=1S/C12H19N3O3S/c1-3-4-5-19-8-10(16)14-11(12(17)18)9-6-13-15(2)7-9/h6-7,11H,3-5,8H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyANJDIWHQMDRAJX-UHFFFAOYSA-N
XLogP1.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminopentanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279611
2-(butan-2-ylcarbamoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279679
2-[[(2S)-2-aminobutanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 113279603
(2S)-2-(ethylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 93280089
2-[[2-(4-methylphenyl)acetyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288221
2-(1-methylpyrazol-4-yl)-2-(3,4,4-trimethylpentanoylamino)acetic acid
CID 115288194
(2S)-2-phenyl-2-[(2-propylsulfanylacetyl)amino]acetic acid
CID 119372714
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288800
2-[[ethyl(2-methylprop-2-enyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115289055
2-(3-cyclohexylpropanoylamino)-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288119
2-[[methyl(2-methylsulfanylethyl)carbamoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 112662681
2-[[(2R)-2-aminopropanoyl]amino]-2-(1-methylpyrazol-4-yl)acetic acid
CID 115288761

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid (CID 115288096) is 2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is CCCCSCC(=O)NC(C(=O)O)c1cnn(C)c1.
What is the InChIKey of 2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
The InChIKey is ANJDIWHQMDRAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-3-4-5-19-8-10(16)14-11(12(17)18)9-6-13-15(2)7-9/h6-7,11H,3-5,8H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid?
2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid has a molecular weight of 285.37 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butylsulfanylacetyl)amino]-2-(1-methylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 115288096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).