3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid

C15H23N3O3 — CID 43356410

IUPAC3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)/C=C/c1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-6-9(2)14(15(20)21)16-13(19)8-7-12-10(3)17-18(5)11(12)4/h7-9,14H,6H2,1-5H3,(H,16,19)(H,20,21)/b8-7+
InChIKeyORXJTTVERMEDDK-BQYQJAHWSA-N
MW293.37 g/mol
LogP1.67
Rot. Bonds6

About 3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid

3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid (PubChem CID 43356410) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
PubChem CID43356410
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)/C=C/c1c(C)nn(C)c1C)C(=O)O
InChIInChI=1S/C15H23N3O3/c1-6-9(2)14(15(20)21)16-13(19)8-7-12-10(3)17-18(5)11(12)4/h7-9,14H,6H2,1-5H3,(H,16,19)(H,20,21)/b8-7+
InChIKeyORXJTTVERMEDDK-BQYQJAHWSA-N
XLogP1.67
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.67
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

(2R)-2-[3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 78972942
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid
CID 43630682
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
(2R)-4-amino-4-oxo-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]butanoic acid
CID 107820947
2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]acetic acid
CID 43354360
3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43170625
methyl 2-hydroxy-3-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 103957878
3-methyl-2-(3-phenylprop-2-enoylamino)pentanoic acid
CID 74556730
methyl 2-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoate
CID 43074346
2-[[(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)prop-2-enoyl]amino]propanoic acid
CID 43355405
(2S,3S)-3-methyl-2-[[(E)-3-methylsulfanylprop-2-enoyl]amino]pentanoic acid
CID 103790459

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid (CID 43356410) is 3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid is CCC(C)C(NC(=O)/C=C/c1c(C)nn(C)c1C)C(=O)O.
What is the InChIKey of 3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
The InChIKey is ORXJTTVERMEDDK-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-6-9(2)14(15(20)21)16-13(19)8-7-12-10(3)17-18(5)11(12)4/h7-9,14H,6H2,1-5H3,(H,16,19)(H,20,21)/b8-7+.
What are the key properties of 3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid?
3-methyl-2-[[(E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.67, 6 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-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoyl]amino]pentanoic acid is sourced from PubChem (CID 43356410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).