[[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium

C14H17N3O5P+ — CID 174841106

IUPAC[[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium
SMILESCCN1CCN([P+](=O)NC(C(=O)O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C14H16N3O5P/c1-2-16-8-9-17(13(19)12(16)18)23(22)15-11(14(20)21)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H-,15,20,21,22)/p+1
InChIKeyUVKSYEQQSMPOAN-UHFFFAOYSA-O
MW338.28 g/mol
LogP0.75
Rot. Bonds6

About [[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium

[[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium (PubChem CID 174841106) has the molecular formula C14H17N3O5P+ and a molecular weight of 338.28 g/mol. Its IUPAC name is [[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium.

Molecular Properties

Compound Name[[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium
PubChem CID174841106
Molecular FormulaC14H17N3O5P+
Molecular Weight338.28 g/mol
Exact Mass338.09
IUPAC Name[[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium
SMILESCCN1CCN([P+](=O)NC(C(=O)O)c2ccccc2)C(=O)C1=O
InChIInChI=1S/C14H16N3O5P/c1-2-16-8-9-17(13(19)12(16)18)23(22)15-11(14(20)21)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H-,15,20,21,22)/p+1
InChIKeyUVKSYEQQSMPOAN-UHFFFAOYSA-O
XLogP0.75
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.28
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetate
CID 7157273
N-(2-amino-2-oxo-1-phenylethyl)-4-ethyl-2,3-dioxopiperazine-1-carboxamide
CID 19833690
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl chloride
CID 13212084
1-ethyl-4-(2-hydroxy-2-phenylethyl)piperazine-2,3-dione
CID 60886984
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-2-phenylacetohydrazide
CID 63574106
4-ethyl-2,3-dioxo-N-(2-oxo-1-phenylethyl)piperazine-1-carboxamide
CID 19880173
[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]methyl formate
CID 173444536
(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetate
CID 7021031
(2R)-2-[[2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetyl]amino]-3-phenylpropanoic acid
CID 119367288
S-[(2R,3R)-3-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-4-oxoazetidin-2-yl] ethanethioate
CID 152768522
2-[(2-oxo-3-propanoylimidazolidine-1-carbonyl)amino]-2-phenylacetic acid
CID 21453173
2-[(1-ethylpiperidin-4-yl)amino]-2-phenylacetic acid
CID 62110488

Frequently Asked Questions

What is the IUPAC name of [[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium?
The IUPAC name of [[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium (CID 174841106) is [[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium.
What is the SMILES notation for [[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium?
The canonical SMILES for [[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium is CCN1CCN([P+](=O)NC(C(=O)O)c2ccccc2)C(=O)C1=O.
What is the InChIKey of [[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium?
The InChIKey is UVKSYEQQSMPOAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N3O5P/c1-2-16-8-9-17(13(19)12(16)18)23(22)15-11(14(20)21)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H-,15,20,21,22)/p+1.
What are the key properties of [[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium?
[[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium has a molecular weight of 338.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[carboxy(phenyl)methyl]amino]-(4-ethyl-2,3-dioxopiperazin-1-yl)-oxophosphanium is sourced from PubChem (CID 174841106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).