[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate

C13H20N2O8 — CID 102499783

IUPAC[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate
SMILESCNC(=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)C(=O)NC
InChIInChI=1S/C13H20N2O8/c1-6(16)21-9(10(12(19)14-4)22-7(2)17)11(13(20)15-5)23-8(3)18/h9-11H,1-5H3,(H,14,19)(H,15,20)/t10-,11-/m1/s1
InChIKeyVQVLKCIZWXDLQV-GHMZBOCLSA-N
MW332.31 g/mol
LogP-1.73
Rot. Bonds7

About [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate

[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate (PubChem CID 102499783) has the molecular formula C13H20N2O8 and a molecular weight of 332.31 g/mol. Its IUPAC name is [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate
PubChem CID102499783
Molecular FormulaC13H20N2O8
Molecular Weight332.31 g/mol
Exact Mass332.12
IUPAC Name[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate
SMILESCNC(=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)C(=O)NC
InChIInChI=1S/C13H20N2O8/c1-6(16)21-9(10(12(19)14-4)22-7(2)17)11(13(20)15-5)23-8(3)18/h9-11H,1-5H3,(H,14,19)(H,15,20)/t10-,11-/m1/s1
InChIKeyVQVLKCIZWXDLQV-GHMZBOCLSA-N
XLogP-1.73
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 5-1.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4R,5S)-2,3,4,5-tetraacetyloxyhexanedioic acid
CID 99723141
[2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate
CID 4863600
[(3R,5S)-3,5-diacetyloxy-1,7-didiazo-2,6-dioxoheptan-4-yl] acetate
CID 92528632
[(2R,3R,4S,5R)-2,3,4,5-tetraacetyloxy-6-oxo-6-[2-[2-[[(2R,3S,4R,5R)-2,3,4,5,6-pentaacetyloxyhexanoyl]amino]ethylamino]ethylamino]hexyl] acetate
CID 101074456
[(2R,3S,4S)-2,3,4-triacetyloxy-5-(4-methylanilino)-5-oxopentyl] acetate
CID 7272458
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-bromoanilino)-5-oxopentyl] acetate
CID 41024598
[(2S,3R,4S)-2,3,4-triacetyloxy-5-(4-iodoanilino)-5-oxopentyl] acetate
CID 97354466
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
[2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate
CID 3518719
[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate
CID 10258993
[(2S,3S,4R)-2,3,4-triacetyloxy-5-[4-(dimethylamino)anilino]-5-oxopentyl] acetate
CID 98175699

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate?
The IUPAC name of [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate (CID 102499783) is [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate.
What is the SMILES notation for [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate?
The canonical SMILES for [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate is CNC(=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)C(=O)NC.
What is the InChIKey of [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate?
The InChIKey is VQVLKCIZWXDLQV-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H20N2O8/c1-6(16)21-9(10(12(19)14-4)22-7(2)17)11(13(20)15-5)23-8(3)18/h9-11H,1-5H3,(H,14,19)(H,15,20)/t10-,11-/m1/s1.
What are the key properties of [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate?
[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate has a molecular weight of 332.31 g/mol, XLogP of -1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate is sourced from PubChem (CID 102499783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).