(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid

C11H17N3O5S — CID 107774880

IUPAC(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)CCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H17N3O5S/c1-8(15)13-10(11(16)17)7-20(18,19)4-3-9-5-12-14(2)6-9/h5-6,10H,3-4,7H2,1-2H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyQXIQJWAVMWBIIE-JTQLQIEISA-N
MW303.34 g/mol
LogP-1.03
Rot. Bonds7

About (2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid

(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid (PubChem CID 107774880) has the molecular formula C11H17N3O5S and a molecular weight of 303.34 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid
PubChem CID107774880
Molecular FormulaC11H17N3O5S
Molecular Weight303.34 g/mol
Exact Mass303.09
IUPAC Name(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid
SMILESCC(=O)N[C@@H](CS(=O)(=O)CCc1cnn(C)c1)C(=O)O
InChIInChI=1S/C11H17N3O5S/c1-8(15)13-10(11(16)17)7-20(18,19)4-3-9-5-12-14(2)6-9/h5-6,10H,3-4,7H2,1-2H3,(H,13,15)(H,16,17)/t10-/m0/s1
InChIKeyQXIQJWAVMWBIIE-JTQLQIEISA-N
XLogP-1.03
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]acetic acid
CID 103002757
2-acetamido-3-[2-(4-methylpiperazin-1-yl)ethylsulfonyl]propanoic acid
CID 107768180
4-(2-benzylsulfonylethyl)-1-methylpyrazole
CID 126828701
2-formamido-4-(1-methylpyrazol-4-yl)butanoic acid
CID 103002906
(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
CID 107775072
2-acetamido-3-[1-(1-methylpyrazol-4-yl)ethylamino]propanoic acid
CID 114286336
4-amino-2-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 80689101
3-methyl-5-(1-methylpyrazol-4-yl)pentan-2-one
CID 103004218
(2R)-2-acetamido-3-(2-propan-2-ylsulfonylethylsulfonyl)propanoic acid
CID 107774935
(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
3-methyl-2-[2-(1-methylpyrazol-4-yl)ethylamino]butanoic acid
CID 103004675
2-methyl-4-[2-(1-methylpyrazol-4-yl)ethylcarbamoylamino]butanoic acid
CID 80689654

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid (CID 107774880) is (2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid is CC(=O)N[C@@H](CS(=O)(=O)CCc1cnn(C)c1)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid?
The InChIKey is QXIQJWAVMWBIIE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H17N3O5S/c1-8(15)13-10(11(16)17)7-20(18,19)4-3-9-5-12-14(2)6-9/h5-6,10H,3-4,7H2,1-2H3,(H,13,15)(H,16,17)/t10-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid?
(2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid has a molecular weight of 303.34 g/mol, XLogP of -1.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-3-[2-(1-methylpyrazol-4-yl)ethylsulfonyl]propanoic acid is sourced from PubChem (CID 107774880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).