[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate

C21H27N5O6 — CID 19850123

IUPAC[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate
SMILESCC(C(C)N1CC(=O)N(COC(=O)C(N)c2ccccc2)C(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C21H27N5O6/c1-13(24-8-16(27)23-17(28)9-24)14(2)25-10-18(29)26(19(30)11-25)12-32-21(31)20(22)15-6-4-3-5-7-15/h3-7,13-14,20H,8-12,22H2,1-2H3,(H,23,27,28)
InChIKeyUJQAUAVXCOYPSF-UHFFFAOYSA-N
MW445.48 g/mol
LogP-1.41
Rot. Bonds7

About [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate (PubChem CID 19850123) has the molecular formula C21H27N5O6 and a molecular weight of 445.48 g/mol. Its IUPAC name is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate.

Molecular Properties

Compound Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate
PubChem CID19850123
Molecular FormulaC21H27N5O6
Molecular Weight445.48 g/mol
Exact Mass445.20
IUPAC Name[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate
SMILESCC(C(C)N1CC(=O)N(COC(=O)C(N)c2ccccc2)C(=O)C1)N1CC(=O)NC(=O)C1
InChIInChI=1S/C21H27N5O6/c1-13(24-8-16(27)23-17(28)9-24)14(2)25-10-18(29)26(19(30)11-25)12-32-21(31)20(22)15-6-4-3-5-7-15/h3-7,13-14,20H,8-12,22H2,1-2H3,(H,23,27,28)
InChIKeyUJQAUAVXCOYPSF-UHFFFAOYSA-N
XLogP-1.41
TPSA142.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate;2,2,2-trifluoroacetic acid
CID 19850122
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl benzoate
CID 14130235
1-O-[[4-[(2S,3R)-3-[4-[[(2S)-2-amino-4-oxo-4-phenylmethoxybutanoyl]oxymethyl]-3,5-dioxopiperazin-1-yl]butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] 4-O-benzyl (2S)-2-aminobutanedioate;hydrochloride
CID 18659517
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 54520025
2-methylpropyl (2R)-2-amino-2-phenylacetate
CID 61278245
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
[(2-chlorophenyl)-[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl] acetate
CID 19850115
ethyl 2-amino-2-phenylacetate chloride
CID 3083657
4-[(2R)-2-amino-2-phenylacetyl]-3,3-dimethylpiperazine-2,6-dione
CID 66075011
4-(2-amino-2-phenylacetyl)-3-ethylpiperazine-2,6-dione
CID 66069529
4-[3-[3,5-dioxo-4-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazin-1-yl]butan-2-yl]-1-[(1-phenylpiperazin-1-ium-1-yl)methyl]piperazine-2,6-dione
CID 19843401
4-(1-phenylpropan-2-yl)piperazine-2,6-dione
CID 63788386

Frequently Asked Questions

What is the IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate?
The IUPAC name of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate (CID 19850123) is [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate.
What is the SMILES notation for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate?
The canonical SMILES for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate is CC(C(C)N1CC(=O)N(COC(=O)C(N)c2ccccc2)C(=O)C1)N1CC(=O)NC(=O)C1.
What is the InChIKey of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate?
The InChIKey is UJQAUAVXCOYPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O6/c1-13(24-8-16(27)23-17(28)9-24)14(2)25-10-18(29)26(19(30)11-25)12-32-21(31)20(22)15-6-4-3-5-7-15/h3-7,13-14,20H,8-12,22H2,1-2H3,(H,23,27,28).
What are the key properties of [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate?
[4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate has a molecular weight of 445.48 g/mol, XLogP of -1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(3,5-dioxopiperazin-1-yl)butan-2-yl]-2,6-dioxopiperazin-1-yl]methyl 2-amino-2-phenylacetate is sourced from PubChem (CID 19850123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).