6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid

C23H21N3O6 — CID 67977221

IUPAC6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)nn1
InChIInChI=1S/C23H21N3O6/c27-20(23(31)32)13-17(24-21(28)18-10-11-19(22(29)30)26-25-18)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-11,17,20,27H,12-13H2,(H,24,28)(H,29,30)(H,31,32)/t17?,20-/m1/s1
InChIKeyJQITXEBRHGOUSD-UUSAFJCLSA-N
MW435.44 g/mol
LogP2.02
Rot. Bonds9

About 6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid

6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid (PubChem CID 67977221) has the molecular formula C23H21N3O6 and a molecular weight of 435.44 g/mol. Its IUPAC name is 6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid
PubChem CID67977221
Molecular FormulaC23H21N3O6
Molecular Weight435.44 g/mol
Exact Mass435.14
IUPAC Name6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)nn1
InChIInChI=1S/C23H21N3O6/c27-20(23(31)32)13-17(24-21(28)18-10-11-19(22(29)30)26-25-18)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-11,17,20,27H,12-13H2,(H,24,28)(H,29,30)(H,31,32)/t17?,20-/m1/s1
InChIKeyJQITXEBRHGOUSD-UUSAFJCLSA-N
XLogP2.02
TPSA149.71 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]furan-2-carboxylic acid
CID 67977223
(2R,4R)-2-hydroxy-4-[[5-(hydroxymethyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969965
(2R,4R)-4-[(3-acetyl-1H-pyrazole-5-carbonyl)amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969619
(2R,4R)-4-[[5-(dimethylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67970051
4-(5,6-dihydropyrazolo[1,5-d][1,4]benzoxazepine-2-carbonylamino)-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 77441005
(2R,4R)-2-hydroxy-4-[[5-(3-methoxypropylcarbamoyl)-1H-pyrazole-3-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969702
(2R,4R)-2-hydroxy-4-[[3-(2-methoxyphenyl)-1H-pyrazole-5-carbonyl]amino]-5-(4-phenylphenyl)pentanoic acid
CID 67969724
2-hydroxy-5-(4-phenylphenyl)-4-[(3-pyrazin-2-yl-1H-pyrazole-5-carbonyl)amino]pentanoic acid
CID 67969795
3-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]-1H-pyrazole-5-carboxylic acid
CID 59608270
2-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyridine-4-carboxylic acid
CID 59608101
3-[[(2R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]-1-[[4-chloro-3-(trifluoromethylsulfanyl)phenyl]methyl]pyrazole-5-carboxylic acid
CID 67969684
(2R)-4-[[3-(ethoxycarbonylamino)-1H-pyrazole-5-carbonyl]amino]-2-hydroxy-5-(4-phenylphenyl)pentanoic acid
CID 67969618

Frequently Asked Questions

What is the IUPAC name of 6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid (CID 67977221) is 6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C[C@@H](O)C(=O)O)nn1.
What is the InChIKey of 6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid?
The InChIKey is JQITXEBRHGOUSD-UUSAFJCLSA-N. The full InChI is InChI=1S/C23H21N3O6/c27-20(23(31)32)13-17(24-21(28)18-10-11-19(22(29)30)26-25-18)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-11,17,20,27H,12-13H2,(H,24,28)(H,29,30)(H,31,32)/t17?,20-/m1/s1.
What are the key properties of 6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid?
6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid has a molecular weight of 435.44 g/mol, XLogP of 2.02, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(4R)-4-carboxy-4-hydroxy-1-(4-phenylphenyl)butan-2-yl]carbamoyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67977221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).