3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid

C11H15N3O4 — CID 43353617

IUPAC3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)/C=C/c1ccnn1C)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-7(15)10(11(17)18)13-9(16)4-3-8-5-6-12-14(8)2/h3-7,10,15H,1-2H3,(H,13,16)(H,17,18)/b4-3+
InChIKeyXBVIPCXZCDVFST-ONEGZZNKSA-N
MW253.26 g/mol
LogP-0.62
Rot. Bonds5

About 3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid

3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43353617) has the molecular formula C11H15N3O4 and a molecular weight of 253.26 g/mol. Its IUPAC name is 3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID43353617
Molecular FormulaC11H15N3O4
Molecular Weight253.26 g/mol
Exact Mass253.11
IUPAC Name3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(O)C(NC(=O)/C=C/c1ccnn1C)C(=O)O
InChIInChI=1S/C11H15N3O4/c1-7(15)10(11(17)18)13-9(16)4-3-8-5-6-12-14(8)2/h3-7,10,15H,1-2H3,(H,13,16)(H,17,18)/b4-3+
InChIKeyXBVIPCXZCDVFST-ONEGZZNKSA-N
XLogP-0.62
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid (CID 43353617) is 3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid is CC(O)C(NC(=O)/C=C/c1ccnn1C)C(=O)O.
What is the InChIKey of 3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is XBVIPCXZCDVFST-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H15N3O4/c1-7(15)10(11(17)18)13-9(16)4-3-8-5-6-12-14(8)2/h3-7,10,15H,1-2H3,(H,13,16)(H,17,18)/b4-3+.
What are the key properties of 3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 253.26 g/mol, XLogP of -0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43353617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).