(2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid

C11H21NO8 — CID 123771663

IUPAC(2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(O)CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H21NO8/c13-4-7(16)10(18)9(17)6(15)3-12-2-1-5(14)8(12)11(19)20/h5-10,13-18H,1-4H2,(H,19,20)/t5?,6-,7+,8-,9+,10+/m0/s1
InChIKeyQIBINHSKRARVPB-ZKQJGKFKSA-N
MW295.29 g/mol
LogP-4.06
Rot. Bonds7

About (2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid

(2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid (PubChem CID 123771663) has the molecular formula C11H21NO8 and a molecular weight of 295.29 g/mol. Its IUPAC name is (2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid
PubChem CID123771663
Molecular FormulaC11H21NO8
Molecular Weight295.29 g/mol
Exact Mass295.13
IUPAC Name(2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C(O)CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C11H21NO8/c13-4-7(16)10(18)9(17)6(15)3-12-2-1-5(14)8(12)11(19)20/h5-10,13-18H,1-4H2,(H,19,20)/t5?,6-,7+,8-,9+,10+/m0/s1
InChIKeyQIBINHSKRARVPB-ZKQJGKFKSA-N
XLogP-4.06
TPSA161.92 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.29
LogP ≤ 5-4.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

7-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]heptane-1,2,3,4,5,6-hexol
CID 44514064
1-benzyl-3-hydroxypyrrolidine-2-carboxylic acid;hydrochloride
CID 138114242
(2S)-1-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxo(1,2,3,4,5,6-13C6)hexyl]pyrrolidine-2-carboxylic acid
CID 171391304
(2S)-3-hydroxy-1-(2-hydroxyacetyl)pyrrolidine-2-carboxylic acid
CID 67239745
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
6-[3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-2,3,4,5-tetrahydroxyhexanoic acid
CID 58990948
bis(cyclohexane-1,2,3,4,5,6-hexol);hexane-1,2,3,4,5,6-hexol
CID 159403758
(2S,3S,4S,5S)-hexane-1,2,3,4,5,6-hexol;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 135394797
(2R,5S)-hexane-1,2,3,4,5,6-hexol
CID 88909362
(2R,3S,4S,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 87912891
1-(2-hydroxy-3-methylpentyl)azetidine-2-carboxylic acid
CID 69349562
1-butan-2-yl-3-hydroxypyrrolidine-2-carboxylic acid
CID 89128848

Frequently Asked Questions

What is the IUPAC name of (2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid (CID 123771663) is (2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C(O)CCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QIBINHSKRARVPB-ZKQJGKFKSA-N. The full InChI is InChI=1S/C11H21NO8/c13-4-7(16)10(18)9(17)6(15)3-12-2-1-5(14)8(12)11(19)20/h5-10,13-18H,1-4H2,(H,19,20)/t5?,6-,7+,8-,9+,10+/m0/s1.
What are the key properties of (2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid?
(2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid has a molecular weight of 295.29 g/mol, XLogP of -4.06, 7 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123771663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).