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

C12H17N3O3 — CID 43353939

IUPAC3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1ccnn1C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(2)11(12(17)18)14-10(16)5-4-9-6-7-13-15(9)3/h4-8,11H,1-3H3,(H,14,16)(H,17,18)/b5-4+
InChIKeyDCQSRDZWZVEIAD-SNAWJCMRSA-N
MW251.29 g/mol
LogP0.66
Rot. Bonds5

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

3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid (PubChem CID 43353939) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
PubChem CID43353939
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)/C=C/c1ccnn1C)C(=O)O
InChIInChI=1S/C12H17N3O3/c1-8(2)11(12(17)18)14-10(16)5-4-9-6-7-13-15(9)3/h4-8,11H,1-3H3,(H,14,16)(H,17,18)/b5-4+
InChIKeyDCQSRDZWZVEIAD-SNAWJCMRSA-N
XLogP0.66
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid (CID 43353939) is 3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid is CC(C)C(NC(=O)/C=C/c1ccnn1C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
The InChIKey is DCQSRDZWZVEIAD-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-8(2)11(12(17)18)14-10(16)5-4-9-6-7-13-15(9)3/h4-8,11H,1-3H3,(H,14,16)(H,17,18)/b5-4+.
What are the key properties of 3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid?
3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid has a molecular weight of 251.29 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]amino]butanoic acid is sourced from PubChem (CID 43353939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).