(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid

C23H17Cl2N3O8 — CID 126387433

IUPAC(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)nn1
InChIInChI=1S/C23H17Cl2N3O8/c1-34-17-11-10-16(27-28-17)26-20(29)18(35-22(32)12-6-2-4-8-14(12)24)19(21(30)31)36-23(33)13-7-3-5-9-15(13)25/h2-11,18-19H,1H3,(H,30,31)(H,26,27,29)/t18-,19-/m1/s1
InChIKeyWRFWBVTVVPFUPI-RTBURBONSA-N
MW534.31 g/mol
LogP3.27
Rot. Bonds9

About (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid

(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid (PubChem CID 126387433) has the molecular formula C23H17Cl2N3O8 and a molecular weight of 534.31 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
PubChem CID126387433
Molecular FormulaC23H17Cl2N3O8
Molecular Weight534.31 g/mol
Exact Mass533.04
IUPAC Name(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)nn1
InChIInChI=1S/C23H17Cl2N3O8/c1-34-17-11-10-16(27-28-17)26-20(29)18(35-22(32)12-6-2-4-8-14(12)24)19(21(30)31)36-23(33)13-7-3-5-9-15(13)25/h2-11,18-19H,1H3,(H,30,31)(H,26,27,29)/t18-,19-/m1/s1
InChIKeyWRFWBVTVVPFUPI-RTBURBONSA-N
XLogP3.27
TPSA154.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.31
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R,3S)-2,3-dibenzoyloxy-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
CID 41302405
(2R,3R)-2,3-bis[(4-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
CID 126380743
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 126392866
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 126384546
(2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126387388
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 126391116
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
CID 126386393
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methylanilino)-4-oxobutanoic acid
CID 126387815
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-iodoanilino)-4-oxobutanoic acid
CID 126385192
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-fluoroanilino)-4-oxobutanoic acid
CID 126388708
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
CID 126389362
(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126381195

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid (CID 126387433) is (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid is COc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)nn1.
What is the InChIKey of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid?
The InChIKey is WRFWBVTVVPFUPI-RTBURBONSA-N. The full InChI is InChI=1S/C23H17Cl2N3O8/c1-34-17-11-10-16(27-28-17)26-20(29)18(35-22(32)12-6-2-4-8-14(12)24)19(21(30)31)36-23(33)13-7-3-5-9-15(13)25/h2-11,18-19H,1H3,(H,30,31)(H,26,27,29)/t18-,19-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid?
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid has a molecular weight of 534.31 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 126387433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).