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

C22H24N2O6 — CID 7232226

IUPAC[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)O[C@H](C(=O)NCc1ccccc1)[C@@H](OC(C)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C22H24N2O6/c1-15(25)29-19(21(27)23-13-17-9-5-3-6-10-17)20(30-16(2)26)22(28)24-14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,23,27)(H,24,28)/t19-,20+
InChIKeyULUSIMHEYPQFAO-BGYRXZFFSA-N
MW412.44 g/mol
LogP1.48
Rot. Bonds9

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

[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate (PubChem CID 7232226) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is [(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
PubChem CID7232226
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Name[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate
SMILESCC(=O)O[C@H](C(=O)NCc1ccccc1)[C@@H](OC(C)=O)C(=O)NCc1ccccc1
InChIInChI=1S/C22H24N2O6/c1-15(25)29-19(21(27)23-13-17-9-5-3-6-10-17)20(30-16(2)26)22(28)24-14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,23,27)(H,24,28)/t19-,20+
InChIKeyULUSIMHEYPQFAO-BGYRXZFFSA-N
XLogP1.48
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2S,3S,4R)-3,4-diacetyloxy-5-(benzylamino)-1-bromo-5-oxopentan-2-yl] acetate
CID 101481391
[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
CID 4863601
[1-acetyloxy-2-(benzylamino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 170031030
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] 2-phenylacetate
CID 134865805
methyl 4-[[[(2R,3R)-2,3-diacetyloxy-4-oxo-4-(4-phenoxyanilino)butanoyl]amino]methyl]benzoate
CID 25003955
N-benzyl-2-methylpropanamide;methane
CID 160760567
sodium;[(1S)-2-(benzylamino)-2-oxo-1-phenylethyl] acetate;(2S)-N-benzyl-2-hydroxy-2-phenylacetamide;hydroxide
CID 157480609
[1-(benzylamino)-3-hydroxy-4,4-dimethyl-1-oxopentan-2-yl] carbamate
CID 166791710
ethyl (2S)-2-[[(2S,3S)-2,3-diacetyloxy-4-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 501435
(2R)-N-benzyl-3-methoxy-2-methylpropanamide
CID 12051861
(2R)-N-benzyl-2-(chloroamino)-3-methylbutanamide
CID 88902404
[1-(benzylamino)-3-methyl-1-oxobutan-2-yl] furan-2-carboxylate
CID 647241

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate?
The IUPAC name of [(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate (CID 7232226) is [(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate.
What is the SMILES notation for [(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate?
The canonical SMILES for [(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate is CC(=O)O[C@H](C(=O)NCc1ccccc1)[C@@H](OC(C)=O)C(=O)NCc1ccccc1.
What is the InChIKey of [(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate?
The InChIKey is ULUSIMHEYPQFAO-BGYRXZFFSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-15(25)29-19(21(27)23-13-17-9-5-3-6-10-17)20(30-16(2)26)22(28)24-14-18-11-7-4-8-12-18/h3-12,19-20H,13-14H2,1-2H3,(H,23,27)(H,24,28)/t19-,20+.
What are the key properties of [(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate?
[(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate has a molecular weight of 412.44 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-acetyloxy-1,4-bis(benzylamino)-1,4-dioxobutan-2-yl] acetate is sourced from PubChem (CID 7232226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).