(3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid

C18H21N3O4 — CID 95764713

IUPAC(3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
SMILESCCCn1nc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C18H21N3O4/c1-3-10-21-16(22)9-8-14(20-21)18(25)19-15(11-17(23)24)13-6-4-12(2)5-7-13/h4-9,15H,3,10-11H2,1-2H3,(H,19,25)(H,23,24)/t15-/m0/s1
InChIKeyCROUTCPMGIQEQZ-HNNXBMFYSA-N
MW343.38 g/mol
LogP1.91
Rot. Bonds7

About (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid

(3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid (PubChem CID 95764713) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
PubChem CID95764713
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
SMILESCCCn1nc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)ccc1=O
InChIInChI=1S/C18H21N3O4/c1-3-10-21-16(22)9-8-14(20-21)18(25)19-15(11-17(23)24)13-6-4-12(2)5-7-13/h4-9,15H,3,10-11H2,1-2H3,(H,19,25)(H,23,24)/t15-/m0/s1
InChIKeyCROUTCPMGIQEQZ-HNNXBMFYSA-N
XLogP1.91
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

(3R)-3-(4-chloro-3-fluorophenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 99781236
N-[3-(dimethylamino)-3-oxo-1-phenylpropyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 47072597
N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 43033641
(2R)-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 54990747
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 43355382
1-methyl-N-[1-(4-methylphenyl)propyl]-6-oxopyridazine-3-carboxamide
CID 78777843
6-oxo-N-pentan-3-yl-1-propylpyridazine-3-carboxamide
CID 78784702
N-[(4-methylphenyl)methyl]-6-oxo-1-propylpyridazine-3-carboxamide
CID 18105453
2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]pentanoic acid
CID 43630891
(2S)-3-hydroxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 61151604
(2R)-3-hydroxy-2-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid
CID 80750921
3-(4-tert-butylphenyl)-3-[(1-methyl-6-oxopyridazine-3-carbonyl)amino]propanoic acid
CID 119209886

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid?
The IUPAC name of (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid (CID 95764713) is (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid is CCCn1nc(C(=O)N[C@@H](CC(=O)O)c2ccc(C)cc2)ccc1=O.
What is the InChIKey of (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid?
The InChIKey is CROUTCPMGIQEQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-3-10-21-16(22)9-8-14(20-21)18(25)19-15(11-17(23)24)13-6-4-12(2)5-7-13/h4-9,15H,3,10-11H2,1-2H3,(H,19,25)(H,23,24)/t15-/m0/s1.
What are the key properties of (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid?
(3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid has a molecular weight of 343.38 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-methylphenyl)-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 95764713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).