(6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

C13H22N2O8 — CID 101103890

IUPAC(6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)NC1C(O)CC(O)(C(=O)O)O[C@H]1[C@@H](NC(C)=O)[C@@H](C)O
InChIInChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8?,9+,10?,11+,13?/m1/s1
InChIKeyZJOSXOOPEBJBMC-BRLRCASRSA-N
MW334.33 g/mol
LogP-2.70
Rot. Bonds5

About (6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid

(6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (PubChem CID 101103890) has the molecular formula C13H22N2O8 and a molecular weight of 334.33 g/mol. Its IUPAC name is (6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
PubChem CID101103890
Molecular FormulaC13H22N2O8
Molecular Weight334.33 g/mol
Exact Mass334.14
IUPAC Name(6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
SMILESCC(=O)NC1C(O)CC(O)(C(=O)O)O[C@H]1[C@@H](NC(C)=O)[C@@H](C)O
InChIInChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8?,9+,10?,11+,13?/m1/s1
InChIKeyZJOSXOOPEBJBMC-BRLRCASRSA-N
XLogP-2.70
TPSA165.42 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.33
LogP ≤ 5-2.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,4R)-5-acetamido-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 90463777
(2S,4S,5R,6R)-6-[(1R,2R)-1-acetamido-2-hydroxypropyl]-5-amino-2,4-dihydroxyoxane-2-carboxylic acid
CID 91862440
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
(2R,5R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 102004932
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl](313C)oxane-2-carboxylic acid
CID 102405722
(5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 122374560
5-acetamido-6-[(1R,2R)-3-amino-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58860466
(2S,4S,5R,6R)-5-(acetyl(15N)amino)-2,4-dihydroxy-6-[(1R,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169432696
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
(2R,4R,5R,6R)-5-acetamido-6-[(1R,2S)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 10335605
(4S,5R,6R)-5-acetamido-6-[(1S,2R)-1-fluoro-2,3-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 102244866

Frequently Asked Questions

What is the IUPAC name of (6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The IUPAC name of (6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid (CID 101103890) is (6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is CC(=O)NC1C(O)CC(O)(C(=O)O)O[C@H]1[C@@H](NC(C)=O)[C@@H](C)O.
What is the InChIKey of (6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
The InChIKey is ZJOSXOOPEBJBMC-BRLRCASRSA-N. The full InChI is InChI=1S/C13H22N2O8/c1-5(16)9(14-6(2)17)11-10(15-7(3)18)8(19)4-13(22,23-11)12(20)21/h5,8-11,16,19,22H,4H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t5-,8?,9+,10?,11+,13?/m1/s1.
What are the key properties of (6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid?
(6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid has a molecular weight of 334.33 g/mol, XLogP of -2.70, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-acetamido-6-[(1S,2R)-1-acetamido-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 101103890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).