[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate

C22H24N2O6 — CID 7035495

IUPAC[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)O[C@H](C(=O)Nc1ccc(C)cc1)[C@H](OC(C)=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H24N2O6/c1-13-5-9-17(10-6-13)23-21(27)19(29-15(3)25)20(30-16(4)26)22(28)24-18-11-7-14(2)8-12-18/h5-12,19-20H,1-4H3,(H,23,27)(H,24,28)/t19-,20-/m0/s1
InChIKeyCIXGTQORDUQSKE-PMACEKPBSA-N
MW412.44 g/mol
LogP2.74
Rot. Bonds7

About [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate

[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate (PubChem CID 7035495) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
PubChem CID7035495
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)O[C@H](C(=O)Nc1ccc(C)cc1)[C@H](OC(C)=O)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C22H24N2O6/c1-13-5-9-17(10-6-13)23-21(27)19(29-15(3)25)20(30-16(4)26)22(28)24-18-11-7-14(2)8-12-18/h5-12,19-20H,1-4H3,(H,23,27)(H,24,28)/t19-,20-/m0/s1
InChIKeyCIXGTQORDUQSKE-PMACEKPBSA-N
XLogP2.74
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate with MolForge

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Related Compounds

[3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate
CID 4556529
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
CID 7272458
(2R,3R)-2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid
CID 7188884
2,3-diacetyloxy-4-(4-chloroanilino)-4-oxobutanoic acid
CID 2806166
N-(4-methylphenyl)acetamide
CID 7684
(2S,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(4-methylanilino)-4-oxobutanoic acid
CID 126386393
4-(4-methoxyanilino)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoic acid
CID 5221429
2,4-diacetyl-N,N'-bis(4-methylphenyl)pentanediamide
CID 4227620
diethyl 2-[(4-methylphenyl)carbamoyl]propanedioate
CID 135030041
2-(ethylamino)-N-(4-methylphenyl)propanamide
CID 3808367
methanamine;N-(4-methylphenyl)acetamide
CID 142152295
(2R,3S)-2,3-bis[(4-methylbenzoyl)oxy]-4-oxo-4-(4-phenyldiazenylanilino)butanoic acid
CID 126382184

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate?
The IUPAC name of [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate (CID 7035495) is [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate?
The canonical SMILES for [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate is CC(=O)O[C@H](C(=O)Nc1ccc(C)cc1)[C@H](OC(C)=O)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate?
The InChIKey is CIXGTQORDUQSKE-PMACEKPBSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-13-5-9-17(10-6-13)23-21(27)19(29-15(3)25)20(30-16(4)26)22(28)24-18-11-7-14(2)8-12-18/h5-12,19-20H,1-4H3,(H,23,27)(H,24,28)/t19-,20-/m0/s1.
What are the key properties of [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate?
[(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate has a molecular weight of 412.44 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-acetyloxy-1,4-bis(4-methylanilino)-1,4-dioxobutan-2-yl] acetate is sourced from PubChem (CID 7035495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).