methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate

C22H35N3O3+2 — CID 8621746

IUPACmethyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C22H33N3O3/c1-4-18(2)21(22(27)28-3)23-20(26)17-25-15-13-24(14-16-25)12-8-11-19-9-6-5-7-10-19/h5-11,18,21H,4,12-17H2,1-3H3,(H,23,26)/p+2/b11-8+/t18-,21+/m0/s1
InChIKeyMTEXGUMJOKNEOW-SUWFKEJZSA-P
MW389.54 g/mol
LogP-0.81
Rot. Bonds9

About methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate

methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate (PubChem CID 8621746) has the molecular formula C22H35N3O3+2 and a molecular weight of 389.54 g/mol. Its IUPAC name is methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
PubChem CID8621746
Molecular FormulaC22H35N3O3+2
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Namemethyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)C(=O)OC
InChIInChI=1S/C22H33N3O3/c1-4-18(2)21(22(27)28-3)23-20(26)17-25-15-13-24(14-16-25)12-8-11-19-9-6-5-7-10-19/h5-11,18,21H,4,12-17H2,1-3H3,(H,23,26)/p+2/b11-8+/t18-,21+/m0/s1
InChIKeyMTEXGUMJOKNEOW-SUWFKEJZSA-P
XLogP-0.81
TPSA64.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621703
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880
N-(2-methylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545325
methyl (2R,3S)-3-methyl-2-[[2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8597807
methyl (2S,3R)-2-[[2-(4-benzoylpiperazin-1-ium-1-yl)acetyl]amino]-3-methylpentanoate
CID 8597256
methyl (2R,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8917633
methyl (2S,3R)-2-[[2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8917626
N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621819
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764
N-(3,4-diethoxyphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544440
methyl (2S,3R)-2-[[2-[4-[(2-methoxy-5-methylphenyl)methyl]piperazine-1,4-diium-1-yl]acetyl]amino]-3-methylpentanoate
CID 8997792

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
The IUPAC name of methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate (CID 8621746) is methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate.
What is the SMILES notation for methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate is CC[C@H](C)[C@@H](NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1)C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
The InChIKey is MTEXGUMJOKNEOW-SUWFKEJZSA-P. The full InChI is InChI=1S/C22H33N3O3/c1-4-18(2)21(22(27)28-3)23-20(26)17-25-15-13-24(14-16-25)12-8-11-19-9-6-5-7-10-19/h5-11,18,21H,4,12-17H2,1-3H3,(H,23,26)/p+2/b11-8+/t18-,21+/m0/s1.
What are the key properties of methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate has a molecular weight of 389.54 g/mol, XLogP of -0.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate is sourced from PubChem (CID 8621746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).