methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate

C14H16N2O4 — CID 11579977

IUPACmethyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C14H16N2O4/c1-20-12(17)8-11-14(19)15-10(13(18)16-11)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,19)(H,16,18)/t10-,11-/m0/s1
InChIKeySITVZVCSOXJWFV-QWRGUYRKSA-N
MW276.29 g/mol
LogP-0.22
Rot. Bonds4

About methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate

methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate (PubChem CID 11579977) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
PubChem CID11579977
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate
SMILESCOC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C14H16N2O4/c1-20-12(17)8-11-14(19)15-10(13(18)16-11)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,19)(H,16,18)/t10-,11-/m0/s1
InChIKeySITVZVCSOXJWFV-QWRGUYRKSA-N
XLogP-0.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Aspartame
CID 134601
Neotame
CID 9810996
3-Carboxymethyl-6-benzyl-2,5-diketopiperazine
CID 119494
Aspartame zwitterion
CID 6992066
cyclo(L-leucyl-L-phenylalanyl)
CID 7076347
L-Aspartyl-L-phenylalanine
CID 93078
Cyclo(-Gly-Phe)
CID 7076549
Phe-Asp
CID 6992643
(2S,5S)-3,6-Dioxo-5-(phenylmethyl)-2-piperazineacetic acid
CID 111054
peptide 30 [PMID: 27019010]
CID 11750118
Methyl alpha-aspartylphenylalaninate
CID 2242
3-Benzyl-3,6-dihydropyrazine-2,5-diol
CID 138409

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate (CID 11579977) is methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate is COC(=O)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate?
The InChIKey is SITVZVCSOXJWFV-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-20-12(17)8-11-14(19)15-10(13(18)16-11)7-9-5-3-2-4-6-9/h2-6,10-11H,7-8H2,1H3,(H,15,19)(H,16,18)/t10-,11-/m0/s1.
What are the key properties of methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate?
methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate has a molecular weight of 276.29 g/mol, XLogP of -0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,5S)-5-benzyl-3,6-dioxopiperazin-2-yl]acetate is sourced from PubChem (CID 11579977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).