methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate

C21H33N3O5+2 — CID 8559500

IUPACmethyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H31N3O5/c1-15(2)10-17(21(26)27-3)22-20(25)13-24-8-6-23(7-9-24)12-16-4-5-18-19(11-16)29-14-28-18/h4-5,11,15,17H,6-10,12-14H2,1-3H3,(H,22,25)/p+2/t17-/m0/s1
InChIKeyJJLYKJZFJDHMAX-KRWDZBQOSA-P
MW407.51 g/mol
LogP-1.60
Rot. Bonds8

About methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate

methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate (PubChem CID 8559500) has the molecular formula C21H33N3O5+2 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate
PubChem CID8559500
Molecular FormulaC21H33N3O5+2
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Namemethyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H31N3O5/c1-15(2)10-17(21(26)27-3)22-20(25)13-24-8-6-23(7-9-24)12-16-4-5-18-19(11-16)29-14-28-18/h4-5,11,15,17H,6-10,12-14H2,1-3H3,(H,22,25)/p+2/t17-/m0/s1
InChIKeyJJLYKJZFJDHMAX-KRWDZBQOSA-P
XLogP-1.60
TPSA82.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 5-1.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 8546633
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2R)-6-methylheptan-2-yl]acetamide
CID 8559841
methyl 2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)-4-methylpentanoate
CID 4313708
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(2-chlorophenyl)ethyl]acetamide
CID 8531461
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 8531534
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 8531585
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 7447465
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8531553
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[4-[(4-chlorophenyl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9389903
4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-N,N-dimethylbenzamide
CID 8531390
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 8531386
methyl (2S)-3-(1,3-benzodioxol-5-yl)-2-(methoxycarbonylamino)propanoate
CID 166107082

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate (CID 8559500) is methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)C[NH+]1CC[NH+](Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate?
The InChIKey is JJLYKJZFJDHMAX-KRWDZBQOSA-P. The full InChI is InChI=1S/C21H31N3O5/c1-15(2)10-17(21(26)27-3)22-20(25)13-24-8-6-23(7-9-24)12-16-4-5-18-19(11-16)29-14-28-18/h4-5,11,15,17H,6-10,12-14H2,1-3H3,(H,22,25)/p+2/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate?
methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate has a molecular weight of 407.51 g/mol, XLogP of -1.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]acetyl]amino]-4-methylpentanoate is sourced from PubChem (CID 8559500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).