tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

C11H21NO7 — CID 131739857

IUPACtert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C11H21NO7/c1-10(2,3)19-9(16)11(17)8(12)7(15)6(14)5(4-13)18-11/h5-8,13-15,17H,4,12H2,1-3H3/t5-,6-,7+,8-,11?/m1/s1
InChIKeyUMORSOFBADGEFA-FKCQWBASSA-N
MW279.29 g/mol
LogP-2.54
Rot. Bonds2

About tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate

tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (PubChem CID 131739857) has the molecular formula C11H21NO7 and a molecular weight of 279.29 g/mol. Its IUPAC name is tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
PubChem CID131739857
Molecular FormulaC11H21NO7
Molecular Weight279.29 g/mol
Exact Mass279.13
IUPAC Nametert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate
SMILESCC(C)(C)OC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C11H21NO7/c1-10(2,3)19-9(16)11(17)8(12)7(15)6(14)5(4-13)18-11/h5-8,13-15,17H,4,12H2,1-3H3/t5-,6-,7+,8-,11?/m1/s1
InChIKeyUMORSOFBADGEFA-FKCQWBASSA-N
XLogP-2.54
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 5-2.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate with MolForge

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Related Compounds

1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2,2-dimethylpropan-1-one
CID 141416489
1-[(2R,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone;phosphoric acid
CID 141008543
1-[(3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-deuteriooctan-1-one
CID 141107812
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-methyloxane-2,4,5-triol;azane
CID 172738013
(2R,3R,4R,5R,6S)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-2-carboxamide
CID 46936467
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethanone
CID 140998666
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)-2-silyloxane-2,4,5-triol
CID 154185512
[(3R,4R,5S,6R)-2-acetyl-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
CID 143948019
1-[(2S,3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 142694719
2,2-dimethylpropyl (3R,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxane-3-carboxylate
CID 173356154
4-amino-2-(hydroxymethyl)-5,5-dimethyloxolan-3-ol
CID 137455676
5-amino-2-(hydroxymethyl)-4-methoxy-6,6-dimethyloxan-3-ol
CID 59937976

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The IUPAC name of tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate (CID 131739857) is tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The canonical SMILES for tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is CC(C)(C)OC(=O)C1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
The InChIKey is UMORSOFBADGEFA-FKCQWBASSA-N. The full InChI is InChI=1S/C11H21NO7/c1-10(2,3)19-9(16)11(17)8(12)7(15)6(14)5(4-13)18-11/h5-8,13-15,17H,4,12H2,1-3H3/t5-,6-,7+,8-,11?/m1/s1.
What are the key properties of tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate?
tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate has a molecular weight of 279.29 g/mol, XLogP of -2.54, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R,5S,6R)-3-amino-2,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylate is sourced from PubChem (CID 131739857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).