2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

C15H28N2O11 — CID 22885878

IUPAC2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
SMILESCC(O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)(C(=O)O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C15H28N2O11/c1-15(14(24)25,12-6(16)10(22)8(20)4(2-18)26-12)28-11-7(17)13(23)27-5(3-19)9(11)21/h4-13,18-23H,2-3,16-17H2,1H3,(H,24,25)/t4-,5-,6-,7-,8-,9-,10-,11-,12?,13+,15?/m1/s1
InChIKeyNXBPRTNQYNMMBC-QXVWGRDKSA-N
MW412.39 g/mol
LogP-5.58
Rot. Bonds6

About 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid

2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid (PubChem CID 22885878) has the molecular formula C15H28N2O11 and a molecular weight of 412.39 g/mol. Its IUPAC name is 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
PubChem CID22885878
Molecular FormulaC15H28N2O11
Molecular Weight412.39 g/mol
Exact Mass412.17
IUPAC Name2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
SMILESCC(O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)(C(=O)O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N
InChIInChI=1S/C15H28N2O11/c1-15(14(24)25,12-6(16)10(22)8(20)4(2-18)26-12)28-11-7(17)13(23)27-5(3-19)9(11)21/h4-13,18-23H,2-3,16-17H2,1H3,(H,24,25)/t4-,5-,6-,7-,8-,9-,10-,11-,12?,13+,15?/m1/s1
InChIKeyNXBPRTNQYNMMBC-QXVWGRDKSA-N
XLogP-5.58
TPSA238.41 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500412.39
LogP ≤ 5-5.58
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid with MolForge

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Related Compounds

(3S,6R)-5-amino-6-[2-[(6R)-5-amino-6-[2-[(3S,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxypropan-2-yl]-2-(hydroxymethyl)oxane-3,4-diol
CID 163574219
(2R,3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;carbonic acid
CID 66583672
2-[(2S,3S,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid
CID 126968561
(2R,3S,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6S)-5-amino-6-[(2R,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol;2-hydroxypropanoic acid
CID 141227294
(2R,3R,4S,5R,6S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7568496
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3S,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 162091299
(4R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 58456000
(5S)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67457513
(2S,3R,4S,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 6551011
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;butanedioic acid
CID 158933659
[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate;(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol
CID 174812215
(2S,3R,5R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol;hydrochloride
CID 159661735

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
The IUPAC name of 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid (CID 22885878) is 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid.
What is the SMILES notation for 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
The canonical SMILES for 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid is CC(O[C@@H]1[C@@H](N)[C@@H](O)O[C@H](CO)[C@H]1O)(C(=O)O)C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1N.
What is the InChIKey of 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
The InChIKey is NXBPRTNQYNMMBC-QXVWGRDKSA-N. The full InChI is InChI=1S/C15H28N2O11/c1-15(14(24)25,12-6(16)10(22)8(20)4(2-18)26-12)28-11-7(17)13(23)27-5(3-19)9(11)21/h4-13,18-23H,2-3,16-17H2,1H3,(H,24,25)/t4-,5-,6-,7-,8-,9-,10-,11-,12?,13+,15?/m1/s1.
What are the key properties of 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid?
2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid has a molecular weight of 412.39 g/mol, XLogP of -5.58, 6 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[(2S,3R,4R,5S,6R)-3-amino-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoic acid is sourced from PubChem (CID 22885878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).