2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid

C12H17N3O5S — CID 43358791

IUPAC2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCn1nccc1/C=C/C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-15-9(5-7-13-15)3-4-11(16)14-10(12(17)18)6-8-21(2,19)20/h3-5,7,10H,6,8H2,1-2H3,(H,14,16)(H,17,18)/b4-3+
InChIKeyGCQTYGHJXKBHOT-ONEGZZNKSA-N
MW315.35 g/mol
LogP-0.56
Rot. Bonds7

About 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid

2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 43358791) has the molecular formula C12H17N3O5S and a molecular weight of 315.35 g/mol. Its IUPAC name is 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid
PubChem CID43358791
Molecular FormulaC12H17N3O5S
Molecular Weight315.35 g/mol
Exact Mass315.09
IUPAC Name2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid
SMILESCn1nccc1/C=C/C(=O)NC(CCS(C)(=O)=O)C(=O)O
InChIInChI=1S/C12H17N3O5S/c1-15-9(5-7-13-15)3-4-11(16)14-10(12(17)18)6-8-21(2,19)20/h3-5,7,10H,6,8H2,1-2H3,(H,14,16)(H,17,18)/b4-3+
InChIKeyGCQTYGHJXKBHOT-ONEGZZNKSA-N
XLogP-0.56
TPSA118.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid (CID 43358791) is 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid is Cn1nccc1/C=C/C(=O)NC(CCS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid?
The InChIKey is GCQTYGHJXKBHOT-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H17N3O5S/c1-15-9(5-7-13-15)3-4-11(16)14-10(12(17)18)6-8-21(2,19)20/h3-5,7,10H,6,8H2,1-2H3,(H,14,16)(H,17,18)/b4-3+.
What are the key properties of 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid?
2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 315.35 g/mol, XLogP of -0.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 43358791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).