2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid

C15H15N3O4 — CID 138715910

IUPAC2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid
SMILESCc1cc(Cc2ccc(C(=O)NCC(=O)O)cc2)c(=O)[nH]n1
InChIInChI=1S/C15H15N3O4/c1-9-6-12(15(22)18-17-9)7-10-2-4-11(5-3-10)14(21)16-8-13(19)20/h2-6H,7-8H2,1H3,(H,16,21)(H,18,22)(H,19,20)
InChIKeyQKELDDNLDKNERC-UHFFFAOYSA-N
MW301.30 g/mol
LogP0.48
Rot. Bonds5

About 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid

2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid (PubChem CID 138715910) has the molecular formula C15H15N3O4 and a molecular weight of 301.30 g/mol. Its IUPAC name is 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid
PubChem CID138715910
Molecular FormulaC15H15N3O4
Molecular Weight301.30 g/mol
Exact Mass301.11
IUPAC Name2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid
SMILESCc1cc(Cc2ccc(C(=O)NCC(=O)O)cc2)c(=O)[nH]n1
InChIInChI=1S/C15H15N3O4/c1-9-6-12(15(22)18-17-9)7-10-2-4-11(5-3-10)14(21)16-8-13(19)20/h2-6H,7-8H2,1H3,(H,16,21)(H,18,22)(H,19,20)
InChIKeyQKELDDNLDKNERC-UHFFFAOYSA-N
XLogP0.48
TPSA112.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid with MolForge

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Related Compounds

N-ethyl-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 138494450
4-(carboxymethylcarbamoyl)benzoic acid
CID 166957862
2-ethyl-2-[(2R,5S)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]-5-phenylpyrrolidin-2-yl]butanoic acid
CID 138716296
3-methyl-5-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1H-pyridazin-6-one
CID 46270732
3-methyl-5-[(3-methyl-2-pyridinyl)methyl]-1H-pyridazin-6-one
CID 53418846
2-ethyl-2-[5-(3-fluorophenyl)-1-[2-[[3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetyl]pyrrolidin-2-yl]butanoic acid
CID 138715950
N-[2-[(2S)-2-(3-fluorophenyl)-5-propan-2-ylpyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 155132859
2-benzamidoacetic acid;hydrofluoride
CID 174760685
2-[(4-bromo-3-methylbenzoyl)amino]acetic acid
CID 7303366
2-[(2-oxo-3,4-dihydro-1H-quinoline-6-carbonyl)amino]acetic acid
CID 82480129
2-[[4-[(6-oxo-3,4-diphenyl-1H-pyridazine-5-carbonyl)amino]benzoyl]amino]acetic acid
CID 108790984
N-[2-[(2S,5R)-2-(3-fluorophenyl)-5-(1-hydroxy-2-methylpropan-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyl-4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzamide
CID 134199803

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid (CID 138715910) is 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid is Cc1cc(Cc2ccc(C(=O)NCC(=O)O)cc2)c(=O)[nH]n1.
What is the InChIKey of 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid?
The InChIKey is QKELDDNLDKNERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4/c1-9-6-12(15(22)18-17-9)7-10-2-4-11(5-3-10)14(21)16-8-13(19)20/h2-6H,7-8H2,1H3,(H,16,21)(H,18,22)(H,19,20).
What are the key properties of 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid?
2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid has a molecular weight of 301.30 g/mol, XLogP of 0.48, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-methyl-6-oxo-1H-pyridazin-5-yl)methyl]benzoyl]amino]acetic acid is sourced from PubChem (CID 138715910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).