2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid

C12H19N3O3S — CID 81223688

IUPAC2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCC(C)n1nccc1NC(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-8(2)15-9(5-6-13-15)14-10(16)7-19-12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyOFVVDKSCPHXZQB-UHFFFAOYSA-N
MW285.37 g/mol
LogP2.00
Rot. Bonds6

About 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid

2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid (PubChem CID 81223688) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid
PubChem CID81223688
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid
SMILESCC(C)n1nccc1NC(=O)CSC(C)(C)C(=O)O
InChIInChI=1S/C12H19N3O3S/c1-8(2)15-9(5-6-13-15)14-10(16)7-19-12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18)
InChIKeyOFVVDKSCPHXZQB-UHFFFAOYSA-N
XLogP2.00
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-({2-[(1-methyl-1H-pyrazol-5-yl)amino]-2-oxoethyl}sulfanyl)acetic acid
CID 2812989
2-cyclopentylsulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 2998318
2-(2-methoxyethylsulfanyl)-N-(1-methylpyrazol-3-yl)acetamide
CID 45812149
2-tert-butylsulfanyl-N-[1-(2,2-difluoroethyl)pyrazol-3-yl]acetamide
CID 71979213
2-[3-[[2-(Trifluoromethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230515
2-[3-[[2-(2,2,2-Trifluoroethylsulfanyl)acetyl]amino]pyrazol-1-yl]acetic acid
CID 120524646
2-[5-(2,2,2-trifluoroacetamido)-1H-pyrazol-1-yl]propanoic acid
CID 165663687
3-[N-(1-methylpyrazol-5-yl)carbamoyl]propanoic acid
CID 2812990
N-(2-butan-2-ylpyrazol-3-yl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)propanamide
CID 16303527
2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 24240793
2-Methyl-2-[(2-propan-2-ylpyrazol-3-yl)amino]propanoic acid
CID 15703975
N-(2-ethylpyrazol-3-yl)-2-sulfanylacetamide
CID 25257383

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid (CID 81223688) is 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid is CC(C)n1nccc1NC(=O)CSC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid?
The InChIKey is OFVVDKSCPHXZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-8(2)15-9(5-6-13-15)14-10(16)7-19-12(3,4)11(17)18/h5-6,8H,7H2,1-4H3,(H,14,16)(H,17,18).
What are the key properties of 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid?
2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid has a molecular weight of 285.37 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-oxo-2-[(2-propan-2-ylpyrazol-3-yl)amino]ethyl]sulfanylpropanoic acid is sourced from PubChem (CID 81223688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).