4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid

C22H23N3O4 — CID 120546558

IUPAC4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid
SMILESCn1nc(CC(=O)NC(CCC(=O)O)Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O4/c1-25-22(29)18-10-6-5-9-17(18)19(24-25)14-20(26)23-16(11-12-21(27)28)13-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,23,26)(H,27,28)
InChIKeyFBIKHZZOFKTDHV-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.07
Rot. Bonds8

About 4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid

4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid (PubChem CID 120546558) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid
PubChem CID120546558
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid
SMILESCn1nc(CC(=O)NC(CCC(=O)O)Cc2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C22H23N3O4/c1-25-22(29)18-10-6-5-9-17(18)19(24-25)14-20(26)23-16(11-12-21(27)28)13-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,23,26)(H,27,28)
InChIKeyFBIKHZZOFKTDHV-UHFFFAOYSA-N
XLogP2.07
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-phenyl-4-[(2-phenylacetyl)amino]pentanoic acid
CID 120547336
(2S)-2-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]hexanoic acid
CID 120615453
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
N-[1-(3-fluorophenyl)propan-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 166209428
4-[(2-methylsulfanylacetyl)amino]-5-phenylpentanoic acid
CID 120546684
3-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]-propan-2-ylamino]propanoic acid
CID 119207580
5-phenyl-4-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentanoic acid
CID 120547172
2-(3-methyl-4-oxophthalazin-1-yl)-N-(4-methylpiperazin-1-yl)acetamide
CID 9205666
5-phenyl-4-[(2-thiophen-3-ylacetyl)amino]pentanoic acid
CID 120547119
N-(2-hydroxyphenyl)-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 17400514
N-[2-(methylamino)propyl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 120831381
2-methyl-N-[4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]phenyl]propanamide
CID 30754178

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid (CID 120546558) is 4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid is Cn1nc(CC(=O)NC(CCC(=O)O)Cc2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid?
The InChIKey is FBIKHZZOFKTDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-25-22(29)18-10-6-5-9-17(18)19(24-25)14-20(26)23-16(11-12-21(27)28)13-15-7-3-2-4-8-15/h2-10,16H,11-14H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid?
4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid has a molecular weight of 393.44 g/mol, XLogP of 2.07, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-methyl-4-oxophthalazin-1-yl)acetyl]amino]-5-phenylpentanoic acid is sourced from PubChem (CID 120546558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).