(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

C12H21NO9 — CID 175588449

IUPAC(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)OC1(C(=O)O)O[C@@H](C(O)C(O)CO)[C@H](N)[C@@H](O)C1C
InChIInChI=1S/C12H21NO9/c1-4-8(17)7(13)10(9(18)6(16)3-14)22-12(4,11(19)20)21-5(2)15/h4,6-10,14,16-18H,3,13H2,1-2H3,(H,19,20)/t4?,6?,7-,8+,9?,10-,12?/m1/s1
InChIKeyVTXHWDYZIOHTSG-MVHNMXDRSA-N
MW323.30 g/mol
LogP-3.23
Rot. Bonds5

About (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid

(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (PubChem CID 175588449) has the molecular formula C12H21NO9 and a molecular weight of 323.30 g/mol. Its IUPAC name is (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
PubChem CID175588449
Molecular FormulaC12H21NO9
Molecular Weight323.30 g/mol
Exact Mass323.12
IUPAC Name(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
SMILESCC(=O)OC1(C(=O)O)O[C@@H](C(O)C(O)CO)[C@H](N)[C@@H](O)C1C
InChIInChI=1S/C12H21NO9/c1-4-8(17)7(13)10(9(18)6(16)3-14)22-12(4,11(19)20)21-5(2)15/h4,6-10,14,16-18H,3,13H2,1-2H3,(H,19,20)/t4?,6?,7-,8+,9?,10-,12?/m1/s1
InChIKeyVTXHWDYZIOHTSG-MVHNMXDRSA-N
XLogP-3.23
TPSA179.77 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.30
LogP ≤ 5-3.23
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid with MolForge

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Related Compounds

sodium (2R,4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 118691047
(4R,5R,6R)-3-acetyl-5-amino-3-fluoro-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 151039810
(4S,5R,6R)-5-amino-4-hydroxy-2-(3-oxobutanoyloxy)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 175058181
3-fluoro-4-hydroxy-5-methyl-2-methylsulfonyloxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 91253229
(5R,6S)-5-amino-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 59331138
(2R,3R,4R,5R,6R)-5-acetamido-3,4-dihydroxy-2-(2-oxoethoxy)-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 10690306
(2S,4S,5R,6R)-5-amino-4-hydroxy-2-pentoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 68640681
(4S,5R,6R)-3-acetyl-5-amino-6-[(1R,2R)-1,2-dihydroxy-3-(2-hydroxypropanoyloxy)propyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 175724480
[(2S,3S,5R)-5-acetamido-2-carboxy-3-fluoro-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl] sulfite
CID 118487179
methyl (4S,5R,6R)-5-amino-2,4-dihydroxy-3-pentanoyl-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate
CID 141373871
(4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 169322100
(4S,5S,6R)-5-amino-2-hydroxy-4-sulfooxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 170312989

Frequently Asked Questions

What is the IUPAC name of (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The IUPAC name of (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid (CID 175588449) is (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid.
What is the SMILES notation for (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The canonical SMILES for (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is CC(=O)OC1(C(=O)O)O[C@@H](C(O)C(O)CO)[C@H](N)[C@@H](O)C1C.
What is the InChIKey of (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
The InChIKey is VTXHWDYZIOHTSG-MVHNMXDRSA-N. The full InChI is InChI=1S/C12H21NO9/c1-4-8(17)7(13)10(9(18)6(16)3-14)22-12(4,11(19)20)21-5(2)15/h4,6-10,14,16-18H,3,13H2,1-2H3,(H,19,20)/t4?,6?,7-,8+,9?,10-,12?/m1/s1.
What are the key properties of (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid?
(4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid has a molecular weight of 323.30 g/mol, XLogP of -3.23, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6R)-2-acetyloxy-5-amino-4-hydroxy-3-methyl-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid is sourced from PubChem (CID 175588449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).