(2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid

C23H19N3O8 — CID 41302405

IUPAC(2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)nn1
InChIInChI=1S/C23H19N3O8/c1-32-17-13-12-16(25-26-17)24-20(27)18(33-22(30)14-8-4-2-5-9-14)19(21(28)29)34-23(31)15-10-6-3-7-11-15/h2-13,18-19H,1H3,(H,28,29)(H,24,25,27)/t18-,19+/m0/s1
InChIKeyUTZYPBAWFSROQQ-RBUKOAKNSA-N
MW465.42 g/mol
LogP1.96
Rot. Bonds9

About (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid

(2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid (PubChem CID 41302405) has the molecular formula C23H19N3O8 and a molecular weight of 465.42 g/mol. Its IUPAC name is (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
PubChem CID41302405
Molecular FormulaC23H19N3O8
Molecular Weight465.42 g/mol
Exact Mass465.12
IUPAC Name(2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)nn1
InChIInChI=1S/C23H19N3O8/c1-32-17-13-12-16(25-26-17)24-20(27)18(33-22(30)14-8-4-2-5-9-14)19(21(28)29)34-23(31)15-10-6-3-7-11-15/h2-13,18-19H,1H3,(H,28,29)(H,24,25,27)/t18-,19+/m0/s1
InChIKeyUTZYPBAWFSROQQ-RBUKOAKNSA-N
XLogP1.96
TPSA154.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
CID 126380743
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
CID 126387433
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
(2R,3R)-2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 41301568
2,3-dibenzoyloxy-4-(3-methoxycarbonylanilino)-4-oxobutanoic acid
CID 3432405
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methoxyphenyl)methylamino]-4-oxobutanoic acid
CID 41301860
(6-methoxypyridazin-3-yl)carbamic acid
CID 68896091
(2S,3S)-2,3-dibenzoyloxy-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 41301838
(2S,3R)-2,3-dibenzoyloxy-4-(2-fluoroanilino)-4-oxobutanoic acid
CID 41301415
(2R,3R)-4-(2-methoxycarbonylanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 126391136
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid (CID 41302405) is (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid is COc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)C(=O)O)nn1.
What is the InChIKey of (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is UTZYPBAWFSROQQ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H19N3O8/c1-32-17-13-12-16(25-26-17)24-20(27)18(33-22(30)14-8-4-2-5-9-14)19(21(28)29)34-23(31)15-10-6-3-7-11-15/h2-13,18-19H,1H3,(H,28,29)(H,24,25,27)/t18-,19+/m0/s1.
What are the key properties of (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid?
(2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 465.42 g/mol, XLogP of 1.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 41302405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).