2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid

C12H19NO10 — CID 123704941

IUPAC2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid
SMILESCC(=O)N[C@H]1C(C(O)(CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H19NO10/c1-4(15)13-7-9(19)8(18)5(3-14)23-10(7)12(22,11(20)21)2-6(16)17/h5,7-10,14,18-19,22H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,7-,8-,9-,10?,12?/m1/s1
InChIKeyLBDULJWENKFQIX-ASYJPJEMSA-N
MW337.28 g/mol
LogP-3.74
Rot. Bonds6

About 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid

2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid (PubChem CID 123704941) has the molecular formula C12H19NO10 and a molecular weight of 337.28 g/mol. Its IUPAC name is 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid
PubChem CID123704941
Molecular FormulaC12H19NO10
Molecular Weight337.28 g/mol
Exact Mass337.10
IUPAC Name2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid
SMILESCC(=O)N[C@H]1C(C(O)(CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H19NO10/c1-4(15)13-7-9(19)8(18)5(3-14)23-10(7)12(22,11(20)21)2-6(16)17/h5,7-10,14,18-19,22H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,7-,8-,9-,10?,12?/m1/s1
InChIKeyLBDULJWENKFQIX-ASYJPJEMSA-N
XLogP-3.74
TPSA193.85 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.28
LogP ≤ 5-3.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Analyze 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid with MolForge

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Related Compounds

Aceneuramic Acid
CID 14017587
5-[1-(Acetylamino)-3-Methylbutyl]-2,5-Anhydro-3,4-Dideoxy-4-(Methoxycarbonyl)Pentonic Acid
CID 449201
(2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 448418
2-deoxy-N-acetyl-neuraminic acid
CID 447208
5-(Acetylamino)-4,6,7,8,9-pentahydroxy-2-oxononanoic acid
CID 349962
Aceneneuramate
CID 20843075
(2S,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 12000813
N-Acetylneuraminic acid, methyl ester
CID 493589
2-[(3R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(3R)-3-hydroxytetradecanoyl]amino]oxan-2-yl]acetic acid
CID 44326278
5-Acetamido-4-hydroxy-2-(1-hydroxyoctyl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 44384153
5-acetamido-2-[(R)-[3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-hydroxymethyl]-4-hydroxy-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 44384601
5-Acetamido-4-hydroxy-2-(2-hydroxypropan-2-yl)-6-(1,2,3-trihydroxypropyl)oxane-2-carboxylic acid
CID 44384602

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid (CID 123704941) is 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid is CC(=O)N[C@H]1C(C(O)(CC(=O)O)C(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid?
The InChIKey is LBDULJWENKFQIX-ASYJPJEMSA-N. The full InChI is InChI=1S/C12H19NO10/c1-4(15)13-7-9(19)8(18)5(3-14)23-10(7)12(22,11(20)21)2-6(16)17/h5,7-10,14,18-19,22H,2-3H2,1H3,(H,13,15)(H,16,17)(H,20,21)/t5-,7-,8-,9-,10?,12?/m1/s1.
What are the key properties of 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid?
2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid has a molecular weight of 337.28 g/mol, XLogP of -3.74, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 123704941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).