[(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate

C13H24N2O9 — CID 102122424

IUPAC[(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
SMILESCO[C@H]1O[C@H](C(=O)OC[C@@H]2N[C@H](CN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24N2O9/c1-22-13-10(20)8(18)9(19)11(24-13)12(21)23-3-5-7(17)6(16)4(2-14)15-5/h4-11,13,15-20H,2-3,14H2,1H3/t4-,5+,6-,7-,8+,9+,10-,11+,13+/m1/s1
InChIKeyJFSHLIBPJRHDFI-WGBLGUBYSA-N
MW352.34 g/mol
LogP-5.00
Rot. Bonds5

About [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate

[(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate (PubChem CID 102122424) has the molecular formula C13H24N2O9 and a molecular weight of 352.34 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
PubChem CID102122424
Molecular FormulaC13H24N2O9
Molecular Weight352.34 g/mol
Exact Mass352.15
IUPAC Name[(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
SMILESCO[C@H]1O[C@H](C(=O)OC[C@@H]2N[C@H](CN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H24N2O9/c1-22-13-10(20)8(18)9(19)11(24-13)12(21)23-3-5-7(17)6(16)4(2-14)15-5/h4-11,13,15-20H,2-3,14H2,1H3/t4-,5+,6-,7-,8+,9+,10-,11+,13+/m1/s1
InChIKeyJFSHLIBPJRHDFI-WGBLGUBYSA-N
XLogP-5.00
TPSA183.96 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500352.34
LogP ≤ 5-5.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Analyze [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate with MolForge

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Related Compounds

methyl (2R,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylate
CID 130763840
(2R,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxy-N-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl]pyrrolidine-2-carboxamide
CID 102122427
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
CID 131878561
CID 131878561
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
potassium (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 154734807
(4S,5S,6R)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 59109229
(2R,3R,4S,5S,6S)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol
CID 131089341
(2R,3R,4S,5R,6S)-2-(aminomethyl)-6-methoxyoxane-3,4,5-triol;hydrochloride
CID 131842478
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?
The IUPAC name of [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate (CID 102122424) is [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate.
What is the SMILES notation for [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?
The canonical SMILES for [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate is CO[C@H]1O[C@H](C(=O)OC[C@@H]2N[C@H](CN)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?
The InChIKey is JFSHLIBPJRHDFI-WGBLGUBYSA-N. The full InChI is InChI=1S/C13H24N2O9/c1-22-13-10(20)8(18)9(19)11(24-13)12(21)23-3-5-7(17)6(16)4(2-14)15-5/h4-11,13,15-20H,2-3,14H2,1H3/t4-,5+,6-,7-,8+,9+,10-,11+,13+/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate?
[(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate has a molecular weight of 352.34 g/mol, XLogP of -5.00, 5 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-5-(aminomethyl)-3,4-dihydroxypyrrolidin-2-yl]methyl (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate is sourced from PubChem (CID 102122424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).