(2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

C13H21NO11 — CID 22840023

IUPAC(2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N(C(=O)CO)[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C13H21NO11/c1-5(17)14(8(20)4-16)9-6(18)2-13(24,12(22)23)25-11(9)10(21)7(19)3-15/h6-7,9-11,15-16,18-19,21,24H,2-4H2,1H3,(H,22,23)/t6-,7+,9+,10+,11+,13-/m0/s1
InChIKeyOGAYXBGJKZFKLB-FWADUHFYSA-N
MW367.31 g/mol
LogP-4.64
Rot. Bonds6

About (2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

(2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (PubChem CID 22840023) has the molecular formula C13H21NO11 and a molecular weight of 367.31 g/mol. Its IUPAC name is (2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
PubChem CID22840023
Molecular FormulaC13H21NO11
Molecular Weight367.31 g/mol
Exact Mass367.11
IUPAC Name(2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILESCC(=O)N(C(=O)CO)[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
InChIInChI=1S/C13H21NO11/c1-5(17)14(8(20)4-16)9-6(18)2-13(24,12(22)23)25-11(9)10(21)7(19)3-15/h6-7,9-11,15-16,18-19,21,24H,2-4H2,1H3,(H,22,23)/t6-,7+,9+,10+,11+,13-/m0/s1
InChIKeyOGAYXBGJKZFKLB-FWADUHFYSA-N
XLogP-4.64
TPSA205.29 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.31
LogP ≤ 5-4.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The IUPAC name of (2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CID 22840023) is (2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid.
What is the SMILES notation for (2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The canonical SMILES for (2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is CC(=O)N(C(=O)CO)[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O.
What is the InChIKey of (2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
The InChIKey is OGAYXBGJKZFKLB-FWADUHFYSA-N. The full InChI is InChI=1S/C13H21NO11/c1-5(17)14(8(20)4-16)9-6(18)2-13(24,12(22)23)25-11(9)10(21)7(19)3-15/h6-7,9-11,15-16,18-19,21,24H,2-4H2,1H3,(H,22,23)/t6-,7+,9+,10+,11+,13-/m0/s1.
What are the key properties of (2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid?
(2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid has a molecular weight of 367.31 g/mol, XLogP of -4.64, 6 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R,6R)-5-[acetyl-(2-hydroxyacetyl)amino]-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid is sourced from PubChem (CID 22840023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).