(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid

C25H19Cl2NO7 — CID 126386393

IUPAC(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C25H19Cl2NO7/c1-14-10-12-15(13-11-14)28-22(29)20(34-24(32)16-6-2-4-8-18(16)26)21(23(30)31)35-25(33)17-7-3-5-9-19(17)27/h2-13,20-21H,1H3,(H,28,29)(H,30,31)/t20-,21-/m0/s1
InChIKeyJWBMAFSROMMVPU-SFTDATJTSA-N
MW516.33 g/mol
LogP4.78
Rot. Bonds8

About (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid

(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid (PubChem CID 126386393) has the molecular formula C25H19Cl2NO7 and a molecular weight of 516.33 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
PubChem CID126386393
Molecular FormulaC25H19Cl2NO7
Molecular Weight516.33 g/mol
Exact Mass515.05
IUPAC Name(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C25H19Cl2NO7/c1-14-10-12-15(13-11-14)28-22(29)20(34-24(32)16-6-2-4-8-18(16)26)21(23(30)31)35-25(33)17-7-3-5-9-19(17)27/h2-13,20-21H,1H3,(H,28,29)(H,30,31)/t20-,21-/m0/s1
InChIKeyJWBMAFSROMMVPU-SFTDATJTSA-N
XLogP4.78
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.33
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(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-(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)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methylanilino)-4-oxobutanoic acid
CID 126387815
(2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126387388
(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126381195
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 126391116
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 126384546
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid
CID 126386330
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxo-4-[2-[4-(propanoylamino)benzoyl]hydrazinyl]butanoic acid
CID 126379550

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid (CID 126386393) is (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1.
What is the InChIKey of (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid?
The InChIKey is JWBMAFSROMMVPU-SFTDATJTSA-N. The full InChI is InChI=1S/C25H19Cl2NO7/c1-14-10-12-15(13-11-14)28-22(29)20(34-24(32)16-6-2-4-8-18(16)26)21(23(30)31)35-25(33)17-7-3-5-9-19(17)27/h2-13,20-21H,1H3,(H,28,29)(H,30,31)/t20-,21-/m0/s1.
What are the key properties of (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid?
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid has a molecular weight of 516.33 g/mol, XLogP of 4.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126386393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).