2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid

C17H21N3O4 — CID 119349081

IUPAC2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
SMILESCCCCCn1nc(C(=O)NC(C)C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C17H21N3O4/c1-3-4-7-10-20-16(22)13-9-6-5-8-12(13)14(19-20)15(21)18-11(2)17(23)24/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,21)(H,23,24)
InChIKeyGNLGEZVLVQJLAB-UHFFFAOYSA-N
MW331.37 g/mol
LogP1.79
Rot. Bonds7

About 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid

2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid (PubChem CID 119349081) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
PubChem CID119349081
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid
SMILESCCCCCn1nc(C(=O)NC(C)C(=O)O)c2ccccc2c1=O
InChIInChI=1S/C17H21N3O4/c1-3-4-7-10-20-16(22)13-9-6-5-8-12(13)14(19-20)15(21)18-11(2)17(23)24/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,21)(H,23,24)
InChIKeyGNLGEZVLVQJLAB-UHFFFAOYSA-N
XLogP1.79
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-butyl-4-oxo-N-pentan-3-ylphthalazine-1-carboxamide
CID 2107725
N-(1-amino-4-methylpentan-2-yl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119585481
N'-butanoyl-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 24540583
N'-(2-butylsulfanylpropanoyl)-4-oxo-3-pentylphthalazine-1-carbohydrazide
CID 55923112
N-(3-aminopropyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119404869
4-oxo-3-pentyl-N-[3-(1-phenylethoxy)propyl]phthalazine-1-carboxamide
CID 55483560
N-[4-(3-methylbutanoylamino)phenyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55548029
N-(2-hydroxyethyl)-4-oxo-3-propylphthalazine-1-carboxamide
CID 2110499
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide
CID 119639720
N,N-dimethyl-4-oxo-3-pentylphthalazine-1-carboxamide
CID 46652418
N-[3-(dimethylamino)-3-oxopropyl]-4-oxo-3-pentylphthalazine-1-carboxamide
CID 55737255
N-(2-amino-2-ethylbutyl)-4-oxo-3-pentylphthalazine-1-carboxamide;hydrochloride
CID 119639719

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid?
The IUPAC name of 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid (CID 119349081) is 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid.
What is the SMILES notation for 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid?
The canonical SMILES for 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid is CCCCCn1nc(C(=O)NC(C)C(=O)O)c2ccccc2c1=O.
What is the InChIKey of 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid?
The InChIKey is GNLGEZVLVQJLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-4-7-10-20-16(22)13-9-6-5-8-12(13)14(19-20)15(21)18-11(2)17(23)24/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,18,21)(H,23,24).
What are the key properties of 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid?
2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid has a molecular weight of 331.37 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-3-pentylphthalazine-1-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119349081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).