[2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate

C21H36N2O11 — CID 122609169

IUPAC[2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate
SMILESCC(=O)NC1C(O)CC(O)(C(=O)OCC(=O)N(C)C)OC1C(O)C(O)COC(=O)C(C)C(C)C
InChIInChI=1S/C21H36N2O11/c1-10(2)11(3)19(29)32-8-14(26)17(28)18-16(22-12(4)24)13(25)7-21(31,34-18)20(30)33-9-15(27)23(5)6/h10-11,13-14,16-18,25-26,28,31H,7-9H2,1-6H3,(H,22,24)
InChIKeyYXBHTYIBNFTNKP-UHFFFAOYSA-N
MW492.52 g/mol
LogP-2.48
Rot. Bonds10

About [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate

[2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate (PubChem CID 122609169) has the molecular formula C21H36N2O11 and a molecular weight of 492.52 g/mol. Its IUPAC name is [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate
PubChem CID122609169
Molecular FormulaC21H36N2O11
Molecular Weight492.52 g/mol
Exact Mass492.23
IUPAC Name[2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate
SMILESCC(=O)NC1C(O)CC(O)(C(=O)OCC(=O)N(C)C)OC1C(O)C(O)COC(=O)C(C)C(C)C
InChIInChI=1S/C21H36N2O11/c1-10(2)11(3)19(29)32-8-14(26)17(28)18-16(22-12(4)24)13(25)7-21(31,34-18)20(30)33-9-15(27)23(5)6/h10-11,13-14,16-18,25-26,28,31H,7-9H2,1-6H3,(H,22,24)
InChIKeyYXBHTYIBNFTNKP-UHFFFAOYSA-N
XLogP-2.48
TPSA192.16 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.52
LogP ≤ 5-2.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate 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

ethyl 5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 75986680
ethyl (2S,4S,5R)-5-acetamido-6-[(1R,2S)-1,2-dihydroxy-3-iodopropyl]-2,4-dihydroxyoxane-2-carboxylate
CID 10297433
(5R,6S)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58545360
5-acetamido-6-(3-acetyloxy-1,2-dihydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 3325402
(2S,4S,5R,6R)-5-acetamido-6-[(2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 11953823
methyl (2S,4S,5S)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 123135732
methyl (2S,4R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 71216033
methyl (4S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 138059387
methyl (2S,5R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 6409681
methyl (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 13151896
acetyl (4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 139533948
methyl (2S,4S,5R,6R)-5-acetamido-6-[(1R,2R)-1,2-dihydroxy-3-pent-4-enoyloxypropyl]-2,4-dihydroxyoxane-2-carboxylate
CID 101350653

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate?
The IUPAC name of [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate (CID 122609169) is [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate?
The canonical SMILES for [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate is CC(=O)NC1C(O)CC(O)(C(=O)OCC(=O)N(C)C)OC1C(O)C(O)COC(=O)C(C)C(C)C.
What is the InChIKey of [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate?
The InChIKey is YXBHTYIBNFTNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O11/c1-10(2)11(3)19(29)32-8-14(26)17(28)18-16(22-12(4)24)13(25)7-21(31,34-18)20(30)33-9-15(27)23(5)6/h10-11,13-14,16-18,25-26,28,31H,7-9H2,1-6H3,(H,22,24).
What are the key properties of [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate?
[2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate has a molecular weight of 492.52 g/mol, XLogP of -2.48, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-2-oxoethyl] 5-acetamido-6-[3-(2,3-dimethylbutanoyloxy)-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate is sourced from PubChem (CID 122609169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).