[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C18H20N4O4 — CID 7789679

IUPAC[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H20N4O4/c1-11(2)18(3,10-19)20-15(23)9-26-16(24)8-14-12-6-4-5-7-13(12)17(25)22-21-14/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,22,25)/t18-/m1/s1
InChIKeyXUWUMEFKSKAOLD-GOSISDBHSA-N
MW356.38 g/mol
LogP1.06
Rot. Bonds6

About [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7789679) has the molecular formula C18H20N4O4 and a molecular weight of 356.38 g/mol. Its IUPAC name is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7789679
Molecular FormulaC18H20N4O4
Molecular Weight356.38 g/mol
Exact Mass356.15
IUPAC Name[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESCC(C)[C@@](C)(C#N)NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C18H20N4O4/c1-11(2)18(3,10-19)20-15(23)9-26-16(24)8-14-12-6-4-5-7-13(12)17(25)22-21-14/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,22,25)/t18-/m1/s1
InChIKeyXUWUMEFKSKAOLD-GOSISDBHSA-N
XLogP1.06
TPSA124.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.38
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate with MolForge

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Related Compounds

[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(1H-indol-3-yl)acetate
CID 7960172
cyanomethyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251465
[2-(2-cyanoanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251491
(2-anilino-2-oxoethyl) 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789870
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-3-phenylbutanoate
CID 7265853
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 8832838
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251529
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251543
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 8579100
[2-(2-methoxyanilino)-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251522
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 8913145
butyl 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 14645870

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7789679) is [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is CC(C)[C@@](C)(C#N)NC(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is XUWUMEFKSKAOLD-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N4O4/c1-11(2)18(3,10-19)20-15(23)9-26-16(24)8-14-12-6-4-5-7-13(12)17(25)22-21-14/h4-7,11H,8-9H2,1-3H3,(H,20,23)(H,22,25)/t18-/m1/s1.
What are the key properties of [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 356.38 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7789679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).