propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate

C23H25N3O4 — CID 42920378

IUPACpropan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H25N3O4/c1-14(2)30-22(28)13-19(16-10-8-15(3)9-11-16)24-21(27)12-20-17-6-4-5-7-18(17)23(29)26-25-20/h4-11,14,19H,12-13H2,1-3H3,(H,24,27)(H,26,29)
InChIKeyNXOZLQOYFLZHPY-UHFFFAOYSA-N
MW407.47 g/mol
LogP2.97
Rot. Bonds7

About propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate

propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate (PubChem CID 42920378) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate
PubChem CID42920378
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Namepropan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate
SMILESCc1ccc(C(CC(=O)OC(C)C)NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1
InChIInChI=1S/C23H25N3O4/c1-14(2)30-22(28)13-19(16-10-8-15(3)9-11-16)24-21(27)12-20-17-6-4-5-7-18(17)23(29)26-25-20/h4-11,14,19H,12-13H2,1-3H3,(H,24,27)(H,26,29)
InChIKeyNXOZLQOYFLZHPY-UHFFFAOYSA-N
XLogP2.97
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 51257037
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CID 46690699
N-[2-(4-methylphenoxy)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 2558717
N-(1-hydroxy-3-methylpentan-2-yl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
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CID 52996120
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CID 36573611
[(1R)-1-phenylethyl] 2-(4-oxo-3H-phthalazin-1-yl)acetate
CID 7789600
N-[1-(2-chlorophenyl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 17416824
propan-2-yl 3-[3-[3-(4-methoxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanoylamino]-3-(4-methylphenyl)propanoate
CID 55455321
N-(5-methyl-2-pyridinyl)-2-(4-oxo-3H-phthalazin-1-yl)acetamide
CID 18106765
(2R)-4-amino-4-oxo-2-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]butanoic acid
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate?
The IUPAC name of propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate (CID 42920378) is propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate.
What is the SMILES notation for propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate?
The canonical SMILES for propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate is Cc1ccc(C(CC(=O)OC(C)C)NC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1.
What is the InChIKey of propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate?
The InChIKey is NXOZLQOYFLZHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-14(2)30-22(28)13-19(16-10-8-15(3)9-11-16)24-21(27)12-20-17-6-4-5-7-18(17)23(29)26-25-20/h4-11,14,19H,12-13H2,1-3H3,(H,24,27)(H,26,29).
What are the key properties of propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate?
propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate has a molecular weight of 407.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(4-methylphenyl)-3-[[2-(4-oxo-3H-phthalazin-1-yl)acetyl]amino]propanoate is sourced from PubChem (CID 42920378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).