(2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid

C10H11N3O5 — CID 113439174

IUPAC(2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1ccnnc1)C(=O)O
InChIInChI=1S/C10H11N3O5/c1-18-8(14)4-7(10(16)17)13-9(15)6-2-3-11-12-5-6/h2-3,5,7H,4H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyRPKVYYGMGYSRBO-ZETCQYMHSA-N
MW253.21 g/mol
LogP-0.78
Rot. Bonds5

About (2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid

(2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid (PubChem CID 113439174) has the molecular formula C10H11N3O5 and a molecular weight of 253.21 g/mol. Its IUPAC name is (2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid.

Molecular Properties

Compound Name(2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid
PubChem CID113439174
Molecular FormulaC10H11N3O5
Molecular Weight253.21 g/mol
Exact Mass253.07
IUPAC Name(2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid
SMILESCOC(=O)C[C@H](NC(=O)c1ccnnc1)C(=O)O
InChIInChI=1S/C10H11N3O5/c1-18-8(14)4-7(10(16)17)13-9(15)6-2-3-11-12-5-6/h2-3,5,7H,4H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1
InChIKeyRPKVYYGMGYSRBO-ZETCQYMHSA-N
XLogP-0.78
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzamido-4-methoxy-4-oxobutanoic acid;ethane
CID 142855999
(E)-2-(pyridazine-4-carbonylamino)hex-4-enoic acid
CID 120694056
3-phenyl-2-(pyridazine-4-carbonylamino)propanoic acid
CID 115909603
N-propan-2-ylpyridazine-4-carboxamide
CID 115736010
(2R)-3-(4-hydroxyphenyl)-2-(pyridazine-4-carbonylamino)propanoic acid
CID 104904446
(2S)-2-[(3-hydroxypyridine-2-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 63303459
(2S)-2-[(5-iodothiophene-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 79685650
(2S)-2-[(2-bromopyridine-3-carbonyl)amino]-4-methoxy-4-oxobutanoic acid
CID 114036704
(2S)-2-[(4-fluoro-3-methoxybenzoyl)amino]-4-methoxy-4-oxobutanoic acid
CID 81287847
(2S)-4-methoxy-2-[[3-(methoxymethyl)benzoyl]amino]-4-oxobutanoic acid
CID 63306864
N-(1-chloropropan-2-yl)pyridazine-4-carboxamide
CID 104672603
(2S)-4-methoxy-4-oxo-2-(pyridin-4-ylamino)butanoic acid
CID 119091878

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid?
The IUPAC name of (2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid (CID 113439174) is (2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid.
What is the SMILES notation for (2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid?
The canonical SMILES for (2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid is COC(=O)C[C@H](NC(=O)c1ccnnc1)C(=O)O.
What is the InChIKey of (2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid?
The InChIKey is RPKVYYGMGYSRBO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H11N3O5/c1-18-8(14)4-7(10(16)17)13-9(15)6-2-3-11-12-5-6/h2-3,5,7H,4H2,1H3,(H,13,15)(H,16,17)/t7-/m0/s1.
What are the key properties of (2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid?
(2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid has a molecular weight of 253.21 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methoxy-4-oxo-2-(pyridazine-4-carbonylamino)butanoic acid is sourced from PubChem (CID 113439174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).