[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

C23H25N3O4 — CID 7251419

IUPAC[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C23H25N3O4/c1-15(12-13-17-8-4-3-5-9-17)24-22(28)16(2)30-21(27)14-20-18-10-6-7-11-19(18)23(29)26-25-20/h3-11,15-16H,12-14H2,1-2H3,(H,24,28)(H,26,29)/t15-,16-/m1/s1
InChIKeyNWUJFGOVWAIMAU-HZPDHXFCSA-N
MW407.47 g/mol
LogP2.53
Rot. Bonds8

About [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate

[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (PubChem CID 7251419) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.

Molecular Properties

Compound Name[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
PubChem CID7251419
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C23H25N3O4/c1-15(12-13-17-8-4-3-5-9-17)24-22(28)16(2)30-21(27)14-20-18-10-6-7-11-19(18)23(29)26-25-20/h3-11,15-16H,12-14H2,1-2H3,(H,24,28)(H,26,29)/t15-,16-/m1/s1
InChIKeyNWUJFGOVWAIMAU-HZPDHXFCSA-N
XLogP2.53
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-ethylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519899
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789748
[(1R)-1-phenylethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789600
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 40609430
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7225974
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789753
[(2S)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789738
[1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 16519931
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 7767222
[(2S)-1-(3-nitroanilino)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 2417303
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 7706498
[1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 42900397

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The IUPAC name of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate (CID 7251419) is [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate.
What is the SMILES notation for [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The canonical SMILES for [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is C[C@H](CCc1ccccc1)NC(=O)[C@@H](C)OC(=O)Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
The InChIKey is NWUJFGOVWAIMAU-HZPDHXFCSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-15(12-13-17-8-4-3-5-9-17)24-22(28)16(2)30-21(27)14-20-18-10-6-7-11-19(18)23(29)26-25-20/h3-11,15-16H,12-14H2,1-2H3,(H,24,28)(H,26,29)/t15-,16-/m1/s1.
What are the key properties of [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate?
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate has a molecular weight of 407.47 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate is sourced from PubChem (CID 7251419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).