[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

C20H19N3O5 — CID 7165095

IUPAC[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESC[C@H](OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C20H19N3O5/c1-13(18(25)21-11-14-7-3-2-4-8-14)28-17(24)12-23-20(27)16-10-6-5-9-15(16)19(26)22-23/h2-10,13H,11-12H2,1H3,(H,21,25)(H,22,26)/t13-/m0/s1
InChIKeyQPGKMOCJQJCYQR-ZDUSSCGKSA-N
MW381.39 g/mol
LogP0.94
Rot. Bonds6

About [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 7165095) has the molecular formula C20H19N3O5 and a molecular weight of 381.39 g/mol. Its IUPAC name is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID7165095
Molecular FormulaC20H19N3O5
Molecular Weight381.39 g/mol
Exact Mass381.13
IUPAC Name[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESC[C@H](OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)NCc1ccccc1
InChIInChI=1S/C20H19N3O5/c1-13(18(25)21-11-14-7-3-2-4-8-14)28-17(24)12-23-20(27)16-10-6-5-9-15(16)19(26)22-23/h2-10,13H,11-12H2,1H3,(H,21,25)(H,22,26)/t13-/m0/s1
InChIKeyQPGKMOCJQJCYQR-ZDUSSCGKSA-N
XLogP0.94
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165096
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225974
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2415365
[1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24687824
[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 24685957
[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 46810427
N-[4-[[[2-(1,4-dioxo-3H-phthalazin-2-yl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 37273272
[1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 55419563
[(2R)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225978
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708583
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-(9-oxoacridin-10-yl)acetate
CID 51479653
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 7675259

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 7165095) is [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is C[C@H](OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is QPGKMOCJQJCYQR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19N3O5/c1-13(18(25)21-11-14-7-3-2-4-8-14)28-17(24)12-23-20(27)16-10-6-5-9-15(16)19(26)22-23/h2-10,13H,11-12H2,1H3,(H,21,25)(H,22,26)/t13-/m0/s1.
What are the key properties of [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 381.39 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 7165095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).