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

C23H25N3O5 — CID 7225974

IUPAC[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O5/c1-15(12-13-17-8-4-3-5-9-17)24-21(28)16(2)31-20(27)14-26-23(30)19-11-7-6-10-18(19)22(29)25-26/h3-11,15-16H,12-14H2,1-2H3,(H,24,28)(H,25,29)/t15-,16+/m1/s1
InChIKeyUMFZCAAZFMFDRE-CVEARBPZSA-N
MW423.47 g/mol
LogP1.76
Rot. Bonds8

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

[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (PubChem CID 7225974) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
PubChem CID7225974
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
SMILESC[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O
InChIInChI=1S/C23H25N3O5/c1-15(12-13-17-8-4-3-5-9-17)24-21(28)16(2)31-20(27)14-26-23(30)19-11-7-6-10-18(19)22(29)25-26/h3-11,15-16H,12-14H2,1-2H3,(H,24,28)(H,25,29)/t15-,16+/m1/s1
InChIKeyUMFZCAAZFMFDRE-CVEARBPZSA-N
XLogP1.76
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165095
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 7165096
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate
CID 2415365
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7251419
[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
[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
[(2R)-1-oxo-1-[[(2S)-4-phenylbutan-2-yl]amino]propan-2-yl] 1H-indole-3-carboxylate
CID 7492999
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(3,4-dimethylphenyl)acetate
CID 7904655
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(4-ethoxyphenoxy)acetate
CID 7273902

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The IUPAC name of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate (CID 7225974) is [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is C[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O.
What is the InChIKey of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
The InChIKey is UMFZCAAZFMFDRE-CVEARBPZSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15(12-13-17-8-4-3-5-9-17)24-21(28)16(2)31-20(27)14-26-23(30)19-11-7-6-10-18(19)22(29)25-26/h3-11,15-16H,12-14H2,1-2H3,(H,24,28)(H,25,29)/t15-,16+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate?
[(2S)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate has a molecular weight of 423.47 g/mol, XLogP of 1.76, 8 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)-4-phenylbutan-2-yl]amino]propan-2-yl] 2-(1,4-dioxo-3H-phthalazin-2-yl)acetate is sourced from PubChem (CID 7225974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).