(2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid

C13H19N3O3 — CID 78975582

IUPAC(2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C=Cc1cnn(C)c1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9(2)6-11(13(18)19)15-12(17)5-4-10-7-14-16(3)8-10/h4-5,7-9,11H,6H2,1-3H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyDBFZMYFEYOHUAS-LLVKDONJSA-N
MW265.31 g/mol
LogP1.05
Rot. Bonds6

About (2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid

(2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid (PubChem CID 78975582) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is (2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid
PubChem CID78975582
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name(2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid
SMILESCC(C)C[C@@H](NC(=O)C=Cc1cnn(C)c1)C(=O)O
InChIInChI=1S/C13H19N3O3/c1-9(2)6-11(13(18)19)15-12(17)5-4-10-7-14-16(3)8-10/h4-5,7-9,11H,6H2,1-3H3,(H,15,17)(H,18,19)/t11-/m1/s1
InChIKeyDBFZMYFEYOHUAS-LLVKDONJSA-N
XLogP1.05
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.05
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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Related Compounds

(E)-3-(1-methylpyrazol-4-yl)-N-pentan-3-ylprop-2-enamide
CID 24680958
N-(1,3-dihydroxypropan-2-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 77064998
(E)-N-(2-hydroxy-4-methylpentyl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 103771207
(2S)-4-methyl-2-[(1-methylpyrazole-4-carbonyl)amino]pentanoic acid
CID 28742395
2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 43170142
(E)-3-(1-methylpyrazol-4-yl)-N-(1-phenylethyl)prop-2-enamide
CID 17393178
(2R)-2-[3-(3-chloro-4-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975801
(2R)-2-[3-(3-fluorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975626
(E)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 106353283
(2R)-2-[3-(3-chlorophenyl)prop-2-enoylamino]-4-methylpentanoic acid
CID 78975676
(1E,4E)-1,5-bis(1-methylpyrazol-4-yl)penta-1,4-dien-3-one
CID 122177397
4-methyl-2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 43091779

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid (CID 78975582) is (2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid is CC(C)C[C@@H](NC(=O)C=Cc1cnn(C)c1)C(=O)O.
What is the InChIKey of (2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid?
The InChIKey is DBFZMYFEYOHUAS-LLVKDONJSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-9(2)6-11(13(18)19)15-12(17)5-4-10-7-14-16(3)8-10/h4-5,7-9,11H,6H2,1-3H3,(H,15,17)(H,18,19)/t11-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid?
(2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[3-(1-methylpyrazol-4-yl)prop-2-enoylamino]pentanoic acid is sourced from PubChem (CID 78975582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).