(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid

C26H21Cl2NO7 — CID 126389362

IUPAC(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1C
InChIInChI=1S/C26H21Cl2NO7/c1-14-11-12-16(13-15(14)2)29-23(30)21(35-25(33)17-7-3-5-9-19(17)27)22(24(31)32)36-26(34)18-8-4-6-10-20(18)28/h3-13,21-22H,1-2H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1
InChIKeyFSKRCXNNDIEXEW-FGZHOGPDSA-N
MW530.36 g/mol
LogP5.08
Rot. Bonds8

About (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid

(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid (PubChem CID 126389362) has the molecular formula C26H21Cl2NO7 and a molecular weight of 530.36 g/mol. Its IUPAC name is (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
PubChem CID126389362
Molecular FormulaC26H21Cl2NO7
Molecular Weight530.36 g/mol
Exact Mass529.07
IUPAC Name(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1C
InChIInChI=1S/C26H21Cl2NO7/c1-14-11-12-16(13-15(14)2)29-23(30)21(35-25(33)17-7-3-5-9-19(17)27)22(24(31)32)36-26(34)18-8-4-6-10-20(18)28/h3-13,21-22H,1-2H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1
InChIKeyFSKRCXNNDIEXEW-FGZHOGPDSA-N
XLogP5.08
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.36
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid with MolForge

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Related Compounds

(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
CID 126386393
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-iodoanilino)-4-oxobutanoic acid
CID 126385192
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methoxyanilino)-4-oxobutanoic acid
CID 126392866
(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-fluoroanilino)-4-oxobutanoic acid
CID 126388708
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-methoxyanilino)-4-oxobutanoic acid
CID 126391116
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3-ethoxycarbonylanilino)-4-oxobutanoic acid
CID 126386330
(2R,3S)-4-(3,4-dimethylanilino)-2,3-bis[(3-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 41301380
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
(2S,3S)-4-(2-chloroanilino)-2,3-bis[(2-chlorobenzoyl)oxy]-4-oxobutanoic acid
CID 126387388
(2S,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methoxycarbonylanilino)-4-oxobutanoic acid
CID 126384546
(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-(3,4-dimethylanilino)-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid (CID 126389362) is (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid is Cc1ccc(NC(=O)[C@H](OC(=O)c2ccccc2Cl)[C@@H](OC(=O)c2ccccc2Cl)C(=O)O)cc1C.
What is the InChIKey of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid?
The InChIKey is FSKRCXNNDIEXEW-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H21Cl2NO7/c1-14-11-12-16(13-15(14)2)29-23(30)21(35-25(33)17-7-3-5-9-19(17)27)22(24(31)32)36-26(34)18-8-4-6-10-20(18)28/h3-13,21-22H,1-2H3,(H,29,30)(H,31,32)/t21-,22-/m1/s1.
What are the key properties of (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid?
(2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid has a molecular weight of 530.36 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(3,4-dimethylanilino)-4-oxobutanoic acid is sourced from PubChem (CID 126389362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).