(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid

C17H21N3O5 — CID 119367288

IUPAC(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCCN1CCN(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)C(=O)C1=O
InChIInChI=1S/C17H21N3O5/c1-2-19-8-9-20(16(23)15(19)22)11-14(21)18-13(17(24)25)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,18,21)(H,24,25)/t13-/m1/s1
InChIKeyFBXLNXMSBZPUCS-CYBMUJFWSA-N
MW347.37 g/mol
LogP-0.51
Rot. Bonds7

About (2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid

(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid (PubChem CID 119367288) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid
PubChem CID119367288
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Name(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid
SMILESCCN1CCN(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)C(=O)C1=O
InChIInChI=1S/C17H21N3O5/c1-2-19-8-9-20(16(23)15(19)22)11-14(21)18-13(17(24)25)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,18,21)(H,24,25)/t13-/m1/s1
InChIKeyFBXLNXMSBZPUCS-CYBMUJFWSA-N
XLogP-0.51
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoic acid
CID 103804375
2-(3-ethyl-2,4,5-trioxoimidazolidin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7824265
methyl (2S)-2-[[2-(2-oxo-1,3-thiazolidin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 18092973
2-[(2-methoxyacetyl)amino]-3-phenylpropanoic acid
CID 16774532
(2S)-3-phenyl-2-[[(2S)-3-phenyl-2-(propanoylamino)propanoyl]amino]propanoic acid
CID 11451475
2-(2,3-dihydroindol-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 8704361
2-(azepan-1-yl)-N-(3-oxo-1-phenylbutan-2-yl)acetamide
CID 18269301
2-(azocan-1-yl)-N-[(2S)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 2496918
(2R)-3-phenyl-2-[[2-(4-phenyl-3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]propanoic acid
CID 166366691
2-(3-benzyl-2-oxoimidazolidin-1-yl)-N-butan-2-ylacetamide
CID 3628343
2-(4-benzylpiperazin-1-yl)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7809338
methyl (2R)-2-[[2-(4-acetylpiperazin-1-yl)acetyl]amino]-3-phenylpropanoate
CID 9276582

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid (CID 119367288) is (2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid is CCN1CCN(CC(=O)N[C@H](Cc2ccccc2)C(=O)O)C(=O)C1=O.
What is the InChIKey of (2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid?
The InChIKey is FBXLNXMSBZPUCS-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-2-19-8-9-20(16(23)15(19)22)11-14(21)18-13(17(24)25)10-12-6-4-3-5-7-12/h3-7,13H,2,8-11H2,1H3,(H,18,21)(H,24,25)/t13-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 347.37 g/mol, XLogP of -0.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 119367288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).