(2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid

C20H35NO17 — CID 142218731

IUPAC(2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid
SMILESO=C(O)[C@@](CO)(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H35NO17/c22-1-6-9(27)11(29)13(31)16(37-6)20(4-24,19(34)35)21(17-14(32)8(26)5(25)3-36-17)18-15(33)12(30)10(28)7(2-23)38-18/h5-18,22-33H,1-4H2,(H,34,35)/t5-,6-,7-,8+,9+,10+,11+,12+,13-,14-,15-,16?,17?,18?,20-/m1/s1
InChIKeyLKKTUUYVLZGSGX-ZACUJILDSA-N
MW561.49 g/mol
LogP-8.81
Rot. Bonds8

About (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid

(2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid (PubChem CID 142218731) has the molecular formula C20H35NO17 and a molecular weight of 561.49 g/mol. Its IUPAC name is (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid
PubChem CID142218731
Molecular FormulaC20H35NO17
Molecular Weight561.49 g/mol
Exact Mass561.19
IUPAC Name(2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid
SMILESO=C(O)[C@@](CO)(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1OC[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H35NO17/c22-1-6-9(27)11(29)13(31)16(37-6)20(4-24,19(34)35)21(17-14(32)8(26)5(25)3-36-17)18-15(33)12(30)10(28)7(2-23)38-18/h5-18,22-33H,1-4H2,(H,34,35)/t5-,6-,7-,8+,9+,10+,11+,12+,13-,14-,15-,16?,17?,18?,20-/m1/s1
InChIKeyLKKTUUYVLZGSGX-ZACUJILDSA-N
XLogP-8.81
TPSA310.99 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500561.49
LogP ≤ 5-8.81
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Analyze (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[acetamido-[(3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-3-hydroxy-2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]propanoic acid
CID 141294674
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-3,4,5-triol
CID 174643366
6-(hydroxymethyl)oxane-2,3,4,5-tetrol;heptakis(2-(hydroxymethyl)oxane-3,4,5-triol)
CID 171703405
(2S,3R,4R,5R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 6102335
(3R,4R)-2-(hydroxymethyl)oxane-3,4,5-triol
CID 59922885
(2S)-2-amino-3-methyl-2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]butanoic acid;hydrochloride
CID 53376706
(2R,3R,4R)-2-[[2-[(1R,2R,3R)-1-carboxy-1,2,3,4-tetrahydroxybutyl]-2-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]hydrazinyl]-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2,3,4,5-tetrahydroxypentanoic acid
CID 67841250
(2R,5S)-2-[(3S)-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 147761063
(2S,3S,4R,5R)-5,6-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
CID 91861801
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91854524
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2S,3S,4R,5R)-2,3,5-trihydroxyoxan-4-yl]oxyoxane-3,4,5-triol
CID 93234247
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 156618751

Frequently Asked Questions

What is the IUPAC name of (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid?
The IUPAC name of (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid (CID 142218731) is (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid?
The canonical SMILES for (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid is O=C(O)[C@@](CO)(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N(C1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)C1OC[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid?
The InChIKey is LKKTUUYVLZGSGX-ZACUJILDSA-N. The full InChI is InChI=1S/C20H35NO17/c22-1-6-9(27)11(29)13(31)16(37-6)20(4-24,19(34)35)21(17-14(32)8(26)5(25)3-36-17)18-15(33)12(30)10(28)7(2-23)38-18/h5-18,22-33H,1-4H2,(H,34,35)/t5-,6-,7-,8+,9+,10+,11+,12+,13-,14-,15-,16?,17?,18?,20-/m1/s1.
What are the key properties of (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid?
(2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid has a molecular weight of 561.49 g/mol, XLogP of -8.81, 8 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-hydroxy-2-[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-[[(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]amino]propanoic acid is sourced from PubChem (CID 142218731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).