(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid

C12H19N3O5S — CID 107774996

IUPAC(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid
SMILESCCn1nc(C)cc1CS(=O)(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C12H19N3O5S/c1-4-15-10(5-8(2)14-15)6-21(19,20)7-11(12(17)18)13-9(3)16/h5,11H,4,6-7H2,1-3H3,(H,13,16)(H,17,18)/t11-/m0/s1
InChIKeySSSILIXSWMUXAR-NSHDSACASA-N
MW317.37 g/mol
LogP-0.28
Rot. Bonds7

About (2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid

(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid (PubChem CID 107774996) has the molecular formula C12H19N3O5S and a molecular weight of 317.37 g/mol. Its IUPAC name is (2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid
PubChem CID107774996
Molecular FormulaC12H19N3O5S
Molecular Weight317.37 g/mol
Exact Mass317.10
IUPAC Name(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid
SMILESCCn1nc(C)cc1CS(=O)(=O)C[C@H](NC(C)=O)C(=O)O
InChIInChI=1S/C12H19N3O5S/c1-4-15-10(5-8(2)14-15)6-21(19,20)7-11(12(17)18)13-9(3)16/h5,11H,4,6-7H2,1-3H3,(H,13,16)(H,17,18)/t11-/m0/s1
InChIKeySSSILIXSWMUXAR-NSHDSACASA-N
XLogP-0.28
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]acetic acid
CID 25248551
methyl 3-[(1,3-diethylpyrazol-5-yl)methylsulfonyl]-2-methylpropanoate
CID 66114468
2-ethyl-N-[(2R)-1-ethylsulfonylpropan-2-yl]-5-methylpyrazole-3-carboxamide
CID 96539646
(2R)-2-acetamido-3-(pyridin-4-ylmethylsulfonyl)propanoic acid
CID 107775072
(2R)-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-3-hydroxypropanoic acid
CID 80750940
2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107768155
(2R)-2-acetamido-3-[2-(butan-2-ylamino)-2-oxoethyl]sulfonylpropanoic acid
CID 107774946
(2R)-2-acetamido-3-[(5-bromo-3-pyridinyl)methylsulfonyl]propanoic acid
CID 107774884
methyl 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]-2-methylpropanoate
CID 66114257
2-acetamido-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methylsulfonyl]propanoic acid
CID 107768176
(2R)-2-acetamido-3-[(2-bromo-4-fluorophenyl)methylsulfonyl]propanoic acid
CID 107774865
1-ethyl-5-(ethylsulfonylmethyl)pyrazole-3-carboxylic acid
CID 117217264

Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid?
The IUPAC name of (2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid (CID 107774996) is (2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid.
What is the SMILES notation for (2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid?
The canonical SMILES for (2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid is CCn1nc(C)cc1CS(=O)(=O)C[C@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid?
The InChIKey is SSSILIXSWMUXAR-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N3O5S/c1-4-15-10(5-8(2)14-15)6-21(19,20)7-11(12(17)18)13-9(3)16/h5,11H,4,6-7H2,1-3H3,(H,13,16)(H,17,18)/t11-/m0/s1.
What are the key properties of (2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid?
(2R)-2-acetamido-3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid has a molecular weight of 317.37 g/mol, XLogP of -0.28, 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-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]propanoic acid is sourced from PubChem (CID 107774996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).