[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate

C20H19N3O4 — CID 40666872

IUPAC[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCCNC(=O)[C@H](C)OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O4/c1-3-21-18(24)13(2)27-20(26)17-15-11-7-8-12-16(15)19(25)23(22-17)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyDUQFKEQNDQOXRS-ZDUSSCGKSA-N
MW365.39 g/mol
LogP2.07
Rot. Bonds5

About [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate

[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate (PubChem CID 40666872) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
PubChem CID40666872
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
SMILESCCNC(=O)[C@H](C)OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C20H19N3O4/c1-3-21-18(24)13(2)27-20(26)17-15-11-7-8-12-16(15)19(25)23(22-17)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,21,24)/t13-/m0/s1
InChIKeyDUQFKEQNDQOXRS-ZDUSSCGKSA-N
XLogP2.07
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(carbamoylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 3951152
[(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 41001120
[1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 46618255
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 7184728
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 42969238
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2704505
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2675427
4-oxo-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]-3-phenylphthalazine-1-carboxamide
CID 8733517
N-(3-methylbutyl)-4-oxo-3-phenylphthalazine-1-carboxamide
CID 2409947
(2-amino-2-oxoethyl) 4-oxo-3-phenylphthalazine-1-carboxylate
CID 2699543

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The IUPAC name of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate (CID 40666872) is [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate.
What is the SMILES notation for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The canonical SMILES for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate is CCNC(=O)[C@H](C)OC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
The InChIKey is DUQFKEQNDQOXRS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-3-21-18(24)13(2)27-20(26)17-15-11-7-8-12-16(15)19(25)23(22-17)14-9-5-4-6-10-14/h4-13H,3H2,1-2H3,(H,21,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate?
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate has a molecular weight of 365.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-oxo-3-phenylphthalazine-1-carboxylate is sourced from PubChem (CID 40666872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).