[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

C22H29N3O3 — CID 9456845

IUPAC[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCCC[C@H](NC(=O)[C@@H](C)OC(=O)/C=C/c1c(C)nn(C)c1C)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-6-10-20(18-11-8-7-9-12-18)23-22(27)17(4)28-21(26)14-13-19-15(2)24-25(5)16(19)3/h7-9,11-14,17,20H,6,10H2,1-5H3,(H,23,27)/b14-13+/t17-,20+/m1/s1
InChIKeySFYGKNKWLDHVNE-XFYBZPILSA-N
MW383.49 g/mol
LogP3.64
Rot. Bonds8

About [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate

[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (PubChem CID 9456845) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
PubChem CID9456845
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
SMILESCCC[C@H](NC(=O)[C@@H](C)OC(=O)/C=C/c1c(C)nn(C)c1C)c1ccccc1
InChIInChI=1S/C22H29N3O3/c1-6-10-20(18-11-8-7-9-12-18)23-22(27)17(4)28-21(26)14-13-19-15(2)24-25(5)16(19)3/h7-9,11-14,17,20H,6,10H2,1-5H3,(H,23,27)/b14-13+/t17-,20+/m1/s1
InChIKeySFYGKNKWLDHVNE-XFYBZPILSA-N
XLogP3.64
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-oxo-1-(1-phenylbutylamino)propan-2-yl] (E)-3-phenylprop-2-enoate
CID 46810097
[(2R)-1-(N-ethylanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792777
[(2R)-1-oxo-1-(4-phenoxyanilino)propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792474
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8568838
[(1S)-2-oxo-1,2-diphenylethyl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792455
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 9485454
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792764
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792682
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8957244
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 8957185
[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881477
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (E)-3-(2-bromophenyl)prop-2-enoate
CID 8942782

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate (CID 9456845) is [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is CCC[C@H](NC(=O)[C@@H](C)OC(=O)/C=C/c1c(C)nn(C)c1C)c1ccccc1.
What is the InChIKey of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
The InChIKey is SFYGKNKWLDHVNE-XFYBZPILSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-6-10-20(18-11-8-7-9-12-18)23-22(27)17(4)28-21(26)14-13-19-15(2)24-25(5)16(19)3/h7-9,11-14,17,20H,6,10H2,1-5H3,(H,23,27)/b14-13+/t17-,20+/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate?
[(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate has a molecular weight of 383.49 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 9456845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).