3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid

C15H16N2O5 — CID 67864262

IUPAC3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
SMILESCC[C@@]1(c2ccccc2)C(=O)NC(=O)N(CCC(=O)O)C1=O
InChIInChI=1S/C15H16N2O5/c1-2-15(10-6-4-3-5-7-10)12(20)16-14(22)17(13(15)21)9-8-11(18)19/h3-7H,2,8-9H2,1H3,(H,18,19)(H,16,20,22)/t15-/m1/s1
InChIKeyBMOATIFCGFMOTI-OAHLLOKOSA-N
MW304.30 g/mol
LogP0.89
Rot. Bonds5

About 3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid

3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid (PubChem CID 67864262) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is 3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
PubChem CID67864262
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
SMILESCC[C@@]1(c2ccccc2)C(=O)NC(=O)N(CCC(=O)O)C1=O
InChIInChI=1S/C15H16N2O5/c1-2-15(10-6-4-3-5-7-10)12(20)16-14(22)17(13(15)21)9-8-11(18)19/h3-7H,2,8-9H2,1H3,(H,18,19)(H,16,20,22)/t15-/m1/s1
InChIKeyBMOATIFCGFMOTI-OAHLLOKOSA-N
XLogP0.89
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)pentanoyl chloride
CID 19975168
1-[2-(diethylamino)ethyl]-5-ethyl-5-phenyl-1,3-diazinane-2,4,6-trione
CID 14414
diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium
CID 3083946
diethyl-[2-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)ethyl]-methylazanium iodide
CID 3083945
(5S)-5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 38988304
5-ethyl-1-(2-oxo-4-piperidin-1-ylbutyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 3026969
5-ethyl-1-(2-hydroxy-3-propoxypropyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 23621858
(5S)-5-ethyl-1-(morpholin-4-ylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 745593
5-ethyl-1,3-bis(methylsulfanylmethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 548425
5-ethyl-5-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3033297
[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid
CID 67884333
(5S)-5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione
CID 45095321

Frequently Asked Questions

What is the IUPAC name of 3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid?
The IUPAC name of 3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid (CID 67864262) is 3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid is CC[C@@]1(c2ccccc2)C(=O)NC(=O)N(CCC(=O)O)C1=O.
What is the InChIKey of 3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid?
The InChIKey is BMOATIFCGFMOTI-OAHLLOKOSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-2-15(10-6-4-3-5-7-10)12(20)16-14(22)17(13(15)21)9-8-11(18)19/h3-7H,2,8-9H2,1H3,(H,18,19)(H,16,20,22)/t15-/m1/s1.
What are the key properties of 3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid?
3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid has a molecular weight of 304.30 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid is sourced from PubChem (CID 67864262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).