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

C22H35N3O3+2 — CID 8621703

IUPACmethyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H33N3O3/c1-18(2)16-20(22(27)28-3)23-21(26)17-25-14-12-24(13-15-25)11-7-10-19-8-5-4-6-9-19/h4-10,18,20H,11-17H2,1-3H3,(H,23,26)/p+2/b10-7+/t20-/m0/s1
InChIKeyKOUDLCINYSRREM-OSICKASQSA-P
MW389.54 g/mol
LogP-0.81
Rot. Bonds9

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

methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate (PubChem CID 8621703) has the molecular formula C22H35N3O3+2 and a molecular weight of 389.54 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
PubChem CID8621703
Molecular FormulaC22H35N3O3+2
Molecular Weight389.54 g/mol
Exact Mass389.27
IUPAC Namemethyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1
InChIInChI=1S/C22H33N3O3/c1-18(2)16-20(22(27)28-3)23-21(26)17-25-14-12-24(13-15-25)11-7-10-19-8-5-4-6-9-19/h4-10,18,20H,11-17H2,1-3H3,(H,23,26)/p+2/b10-7+/t20-/m0/s1
InChIKeyKOUDLCINYSRREM-OSICKASQSA-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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Related Compounds

methyl (2R,3S)-3-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate
CID 8621746
N-(2-methylpropyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545325
(2R)-N-ethyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]propanamide
CID 8621880
N-[(1S)-1-naphthalen-1-ylethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621819
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544764
2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8544729
methyl (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanoate
CID 6449731
(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9402103
N-(3-ethylphenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8545164
methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate
CID 8559500
N-methyl-N-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8544773
N-(2-fluorophenyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 6263004

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate (CID 8621703) is methyl (2S)-4-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 (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C[NH+]1CC[NH+](C/C=C/c2ccccc2)CC1.
What is the InChIKey of methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
The InChIKey is KOUDLCINYSRREM-OSICKASQSA-P. The full InChI is InChI=1S/C22H33N3O3/c1-18(2)16-20(22(27)28-3)23-21(26)17-25-14-12-24(13-15-25)11-7-10-19-8-5-4-6-9-19/h4-10,18,20H,11-17H2,1-3H3,(H,23,26)/p+2/b10-7+/t20-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate?
methyl (2S)-4-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 (2S)-4-methyl-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetyl]amino]pentanoate is sourced from PubChem (CID 8621703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).