(2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid

C11H19NO8 — CID 57250993

IUPAC(2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid
SMILESCC(=O)N[C@@H]1[C@H]([C@H](O)[C@H](O)C(=O)O)O[C@@](C)(O)C[C@@H]1O
InChIInChI=1S/C11H19NO8/c1-4(13)12-6-5(14)3-11(2,19)20-9(6)7(15)8(16)10(17)18/h5-9,14-16,19H,3H2,1-2H3,(H,12,13)(H,17,18)/t5-,6-,7+,8-,9+,11+/m0/s1
InChIKeyIJLGUHGYDSDNJC-USOVHJGOSA-N
MW293.27 g/mol
LogP-2.84
Rot. Bonds4

About (2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid

(2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid (PubChem CID 57250993) has the molecular formula C11H19NO8 and a molecular weight of 293.27 g/mol. Its IUPAC name is (2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid
PubChem CID57250993
Molecular FormulaC11H19NO8
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Name(2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid
SMILESCC(=O)N[C@@H]1[C@H]([C@H](O)[C@H](O)C(=O)O)O[C@@](C)(O)C[C@@H]1O
InChIInChI=1S/C11H19NO8/c1-4(13)12-6-5(14)3-11(2,19)20-9(6)7(15)8(16)10(17)18/h5-9,14-16,19H,3H2,1-2H3,(H,12,13)(H,17,18)/t5-,6-,7+,8-,9+,11+/m0/s1
InChIKeyIJLGUHGYDSDNJC-USOVHJGOSA-N
XLogP-2.84
TPSA156.55 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.27
LogP ≤ 5-2.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2S,4R,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1S,2S)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 42553514
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
(4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid;gold
CID 174845928
(2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid;hydrate
CID 68765363
5-acetamido-6-(3-acetyloxy-1,2-dihydroxypropyl)-2,4-dihydroxyoxane-2-carboxylic acid
CID 3325402
(5R,6S)-5-acetamido-6-[(1R,2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 58545360
(2S,4S,5R,6R)-5-acetamido-6-[(2R)-3-acetyloxy-1,2-dihydroxypropyl]-2,4-dihydroxyoxane-2-carboxylic acid
CID 11953823
(5R,6S)-5-acetamido-2,4-dihydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylate
CID 59331135

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid?
The IUPAC name of (2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid (CID 57250993) is (2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid.
What is the SMILES notation for (2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid?
The canonical SMILES for (2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid is CC(=O)N[C@@H]1[C@H]([C@H](O)[C@H](O)C(=O)O)O[C@@](C)(O)C[C@@H]1O.
What is the InChIKey of (2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid?
The InChIKey is IJLGUHGYDSDNJC-USOVHJGOSA-N. The full InChI is InChI=1S/C11H19NO8/c1-4(13)12-6-5(14)3-11(2,19)20-9(6)7(15)8(16)10(17)18/h5-9,14-16,19H,3H2,1-2H3,(H,12,13)(H,17,18)/t5-,6-,7+,8-,9+,11+/m0/s1.
What are the key properties of (2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid?
(2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid has a molecular weight of 293.27 g/mol, XLogP of -2.84, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(2R,3S,4S,6R)-3-acetamido-4,6-dihydroxy-6-methyloxan-2-yl]-2,3-dihydroxypropanoic acid is sourced from PubChem (CID 57250993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).