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

C27H44N2O11 — CID 11071898

IUPACtert-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
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H44N2O11/c1-15(30)28-22-20(12-10-11-19-13-36-27(8,9)29(19)25(34)40-26(5,6)7)39-21(14-35-16(2)31)23(37-17(3)32)24(22)38-18(4)33/h19-24H,10-14H2,1-9H3,(H,28,30)/t19-,20-,21+,22+,23+,24+/m0/s1
InChIKeyZFMPFNKFPYBYNS-ZJCHSKCTSA-N
MW572.65 g/mol
LogP2.23
Rot. Bonds9

About 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

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 (PubChem CID 11071898) has the molecular formula C27H44N2O11 and a molecular weight of 572.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID11071898
Molecular FormulaC27H44N2O11
Molecular Weight572.65 g/mol
Exact Mass572.29
IUPAC Nametert-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
SMILESCC(=O)N[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H44N2O11/c1-15(30)28-22-20(12-10-11-19-13-36-27(8,9)29(19)25(34)40-26(5,6)7)39-21(14-35-16(2)31)23(37-17(3)32)24(22)38-18(4)33/h19-24H,10-14H2,1-9H3,(H,28,30)/t19-,20-,21+,22+,23+,24+/m0/s1
InChIKeyZFMPFNKFPYBYNS-ZJCHSKCTSA-N
XLogP2.23
TPSA156.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

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 (4R)-2,2-dimethyl-4-[2-[(2S,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-methyloxan-2-yl]ethyl]-1,3-oxazolidine-3-carboxylate
CID 11179577
tert-butyl 2-[2-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]ethyl-acetylamino]acetate
CID 70144669
[(2R,3S,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[(2-methylpropan-2-yl)oxy]oxan-2-yl]methyl acetate
CID 129420630
tert-butyl 4-(4-ethoxy-4-oxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 137333252
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,3R,4R,5S,6S)-5-acetamido-3,4-diacetyloxy-6-(2-methylpropyl)oxan-2-yl]methyl acetate
CID 56968124
3-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]propanoic acid
CID 10635974
[(2R,3R,4S,5R,6S)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 26470295
[(3S,4R,6R)-5-acetamido-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
CID 24802160
[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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]1CCC[C@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is ZFMPFNKFPYBYNS-ZJCHSKCTSA-N. The full InChI is InChI=1S/C27H44N2O11/c1-15(30)28-22-20(12-10-11-19-13-36-27(8,9)29(19)25(34)40-26(5,6)7)39-21(14-35-16(2)31)23(37-17(3)32)24(22)38-18(4)33/h19-24H,10-14H2,1-9H3,(H,28,30)/t19-,20-,21+,22+,23+,24+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 572.65 g/mol, XLogP of 2.23, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11071898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).