tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate

C24H38N2O11 — CID 70144669

IUPACtert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1CCN(CC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C24H38N2O11/c1-13(27)25-21-18(9-10-26(14(2)28)11-20(32)37-24(6,7)8)36-19(12-33-15(3)29)22(34-16(4)30)23(21)35-17(5)31/h18-19,21-23H,9-12H2,1-8H3,(H,25,27)/t18-,19+,21+,22-,23+/m0/s1
InChIKeyQVPNBGDMRUMLKR-RYXOHYEVSA-N
MW530.57 g/mol
LogP0.27
Rot. Bonds10

About tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate

tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate (PubChem CID 70144669) has the molecular formula C24H38N2O11 and a molecular weight of 530.57 g/mol. Its IUPAC name is tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate
PubChem CID70144669
Molecular FormulaC24H38N2O11
Molecular Weight530.57 g/mol
Exact Mass530.25
IUPAC Nametert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1CCN(CC(=O)OC(C)(C)C)C(C)=O
InChIInChI=1S/C24H38N2O11/c1-13(27)25-21-18(9-10-26(14(2)28)11-20(32)37-24(6,7)8)36-19(12-33-15(3)29)22(34-16(4)30)23(21)35-17(5)31/h18-19,21-23H,9-12H2,1-8H3,(H,25,27)/t18-,19+,21+,22-,23+/m0/s1
InChIKeyQVPNBGDMRUMLKR-RYXOHYEVSA-N
XLogP0.27
TPSA163.84 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-[2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethoxy]butanoylamino]acetate
CID 142653408
tert-butyl 2-[[2-[[2-[[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]amino]-2-oxoethyl]amino]acetyl]-(2-methylpropyl)amino]acetate
CID 11767361
2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethylamino]-3,3-dimethylbutanoic acid
CID 70144965
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 129420630
[(2R,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 56968124
tert-butyl (4S)-4-[3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11071898
tert-butyl (2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxy-2-aminobutanoate
CID 23241447
[(2R,3S,4R,5R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 2817447
[(2R,3R,4R,5R)-5-acetamido-3,4-diacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 12903143
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(3S,4R,5R)-5-acetamido-3,4-diacetyloxy-6-chlorooxan-2-yl]methyl acetate
CID 178100528

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate?
The IUPAC name of tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate (CID 70144669) is tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate.
What is the SMILES notation for tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate?
The canonical SMILES for tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate is CC(=O)N[C@H]1[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1CCN(CC(=O)OC(C)(C)C)C(C)=O.
What is the InChIKey of tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate?
The InChIKey is QVPNBGDMRUMLKR-RYXOHYEVSA-N. The full InChI is InChI=1S/C24H38N2O11/c1-13(27)25-21-18(9-10-26(14(2)28)11-20(32)37-24(6,7)8)36-19(12-33-15(3)29)22(34-16(4)30)23(21)35-17(5)31/h18-19,21-23H,9-12H2,1-8H3,(H,25,27)/t18-,19+,21+,22-,23+/m0/s1.
What are the key properties of tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate?
tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate has a molecular weight of 530.57 g/mol, XLogP of 0.27, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate is sourced from PubChem (CID 70144669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).