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

C25H19Cl2NO8 — CID 126392866

IUPAC(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C25H19Cl2NO8/c1-34-15-12-10-14(11-13-15)28-22(29)20(35-24(32)16-6-2-4-8-18(16)26)21(23(30)31)36-25(33)17-7-3-5-9-19(17)27/h2-13,20-21H,1H3,(H,28,29)(H,30,31)/t20-,21-/m0/s1
InChIKeyTYEMYYZCRXWBDT-SFTDATJTSA-N
MW532.33 g/mol
LogP4.48
Rot. Bonds9

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

(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid (PubChem CID 126392866) has the molecular formula C25H19Cl2NO8 and a molecular weight of 532.33 g/mol. Its IUPAC name is (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
PubChem CID126392866
Molecular FormulaC25H19Cl2NO8
Molecular Weight532.33 g/mol
Exact Mass531.05
IUPAC Name(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
SMILESCOc1ccc(NC(=O)[C@@H](OC(=O)c2ccccc2Cl)[C@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1
InChIInChI=1S/C25H19Cl2NO8/c1-34-15-12-10-14(11-13-15)28-22(29)20(35-24(32)16-6-2-4-8-18(16)26)21(23(30)31)36-25(33)17-7-3-5-9-19(17)27/h2-13,20-21H,1H3,(H,28,29)(H,30,31)/t20-,21-/m0/s1
InChIKeyTYEMYYZCRXWBDT-SFTDATJTSA-N
XLogP4.48
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.33
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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-(3-methoxyanilino)-4-oxobutanoic acid
CID 126391116
(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
(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
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-[(6-methoxypyridazin-3-yl)amino]-4-oxobutanoic acid
CID 126387433
(2R,3S)-4-[2-(4-acetamidobenzoyl)hydrazinyl]-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126381195
(2S,3S)-4-(4-methoxyanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301846
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methylanilino)-4-oxobutanoic acid
CID 126387815

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid (CID 126392866) is (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid is COc1ccc(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-methoxyanilino)-4-oxobutanoic acid?
The InChIKey is TYEMYYZCRXWBDT-SFTDATJTSA-N. The full InChI is InChI=1S/C25H19Cl2NO8/c1-34-15-12-10-14(11-13-15)28-22(29)20(35-24(32)16-6-2-4-8-18(16)26)21(23(30)31)36-25(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-methoxyanilino)-4-oxobutanoic acid?
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid has a molecular weight of 532.33 g/mol, XLogP of 4.48, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126392866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).