[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

C18H21N3O5 — CID 9063716

IUPAC[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C18H21N3O5/c1-12(14-6-4-3-5-7-14)10-19-17(24)13(2)26-16(23)11-21-9-8-15(22)20-18(21)25/h3-9,12-13H,10-11H2,1-2H3,(H,19,24)(H,20,22,25)/t12-,13-/m0/s1
InChIKeyMYPFLKZBZLXNDC-STQMWFEESA-N
MW359.38 g/mol
LogP0.39
Rot. Bonds7

About [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate

[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (PubChem CID 9063716) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
PubChem CID9063716
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
SMILESC[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)NC[C@H](C)c1ccccc1
InChIInChI=1S/C18H21N3O5/c1-12(14-6-4-3-5-7-14)10-19-17(24)13(2)26-16(23)11-21-9-8-15(22)20-18(21)25/h3-9,12-13H,10-11H2,1-2H3,(H,19,24)(H,20,22,25)/t12-,13-/m0/s1
InChIKeyMYPFLKZBZLXNDC-STQMWFEESA-N
XLogP0.39
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate with MolForge

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Related Compounds

[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632935
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063596
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821600
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632771
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7633040
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 7632990
[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9064197
[(2S)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063535
[(2S)-1-(1H-indol-3-yl)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9063777
[(2R)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 9064137
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2,2-diphenylacetate
CID 8578724
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363053

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate (CID 9063716) is [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is C[C@H](OC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)NC[C@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
The InChIKey is MYPFLKZBZLXNDC-STQMWFEESA-N. The full InChI is InChI=1S/C18H21N3O5/c1-12(14-6-4-3-5-7-14)10-19-17(24)13(2)26-16(23)11-21-9-8-15(22)20-18(21)25/h3-9,12-13H,10-11H2,1-2H3,(H,19,24)(H,20,22,25)/t12-,13-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate?
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate has a molecular weight of 359.38 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-(2,4-dioxopyrimidin-1-yl)acetate is sourced from PubChem (CID 9063716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).