(2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid

C12H17N3O5 — CID 107833510

IUPAC(2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid
SMILESCCCCn1nc(C(=O)NC[C@H](O)C(=O)O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-2-3-6-15-10(17)5-4-8(14-15)11(18)13-7-9(16)12(19)20/h4-5,9,16H,2-3,6-7H2,1H3,(H,13,18)(H,19,20)/t9-/m0/s1
InChIKeyVXZWNHXVPMVHTN-VIFPVBQESA-N
MW283.28 g/mol
LogP-0.78
Rot. Bonds7

About (2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid

(2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid (PubChem CID 107833510) has the molecular formula C12H17N3O5 and a molecular weight of 283.28 g/mol. Its IUPAC name is (2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name(2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid
PubChem CID107833510
Molecular FormulaC12H17N3O5
Molecular Weight283.28 g/mol
Exact Mass283.12
IUPAC Name(2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid
SMILESCCCCn1nc(C(=O)NC[C@H](O)C(=O)O)ccc1=O
InChIInChI=1S/C12H17N3O5/c1-2-3-6-15-10(17)5-4-8(14-15)11(18)13-7-9(16)12(19)20/h4-5,9,16H,2-3,6-7H2,1H3,(H,13,18)(H,19,20)/t9-/m0/s1
InChIKeyVXZWNHXVPMVHTN-VIFPVBQESA-N
XLogP-0.78
TPSA121.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 5-0.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxybutanoic acid
CID 107832412
1-butyl-N-(2-hydroxy-3-methylbutyl)-6-oxopyridazine-3-carboxamide
CID 115701512
methyl 2-hydroxy-3-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]propanoate
CID 103879096
2-hydroxy-4-[(6-oxo-1-propylpyridazine-3-carbonyl)amino]butanoic acid
CID 107831909
1-butyl-N-(2-hydroxy-2-thiophen-3-ylethyl)-6-oxopyridazine-3-carboxamide
CID 111441768
1-butyl-N-(3,3-diphenylpropyl)-6-oxopyridazine-3-carboxamide
CID 42162037
1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide
CID 30600615
1-butyl-N-(3-hydroxy-3-phenylpropyl)-6-oxopyridazine-3-carboxamide
CID 111471904
N-(2-hydroxy-4-methylpentyl)-6-oxo-1-propylpyridazine-3-carboxamide
CID 103771085
1-butyl-N-(6-hydroxyhexyl)-6-oxopyridazine-3-carboxamide
CID 103919605
2-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-methylbutanoic acid
CID 79789283
1-butyl-N-(5-hydroxy-4-methylpentyl)-6-oxopyridazine-3-carboxamide
CID 103862339

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid?
The IUPAC name of (2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid (CID 107833510) is (2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid.
What is the SMILES notation for (2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid?
The canonical SMILES for (2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid is CCCCn1nc(C(=O)NC[C@H](O)C(=O)O)ccc1=O.
What is the InChIKey of (2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid?
The InChIKey is VXZWNHXVPMVHTN-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N3O5/c1-2-3-6-15-10(17)5-4-8(14-15)11(18)13-7-9(16)12(19)20/h4-5,9,16H,2-3,6-7H2,1H3,(H,13,18)(H,19,20)/t9-/m0/s1.
What are the key properties of (2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid?
(2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid has a molecular weight of 283.28 g/mol, XLogP of -0.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 107833510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).