(2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid

C10H19NO8 — CID 87553257

IUPAC(2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid
SMILESCC(C)(N)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H19NO8/c1-10(2,11)9(18)19-3-4(12)5(13)6(14)7(15)8(16)17/h4-7,12-15H,3,11H2,1-2H3,(H,16,17)/t4-,5-,6+,7-/m1/s1
InChIKeyAJYLLZJKNNZSCM-MVIOUDGNSA-N
MW281.26 g/mol
LogP-3.20
Rot. Bonds7

About (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid

(2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid (PubChem CID 87553257) has the molecular formula C10H19NO8 and a molecular weight of 281.26 g/mol. Its IUPAC name is (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid
PubChem CID87553257
Molecular FormulaC10H19NO8
Molecular Weight281.26 g/mol
Exact Mass281.11
IUPAC Name(2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid
SMILESCC(C)(N)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O
InChIInChI=1S/C10H19NO8/c1-10(2,11)9(18)19-3-4(12)5(13)6(14)7(15)8(16)17/h4-7,12-15H,3,11H2,1-2H3,(H,16,17)/t4-,5-,6+,7-/m1/s1
InChIKeyAJYLLZJKNNZSCM-MVIOUDGNSA-N
XLogP-3.20
TPSA170.54 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.26
LogP ≤ 5-3.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid with MolForge

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Related Compounds

(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]hexanoic acid
CID 57190558
(2S,3R,4S,5S)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoic acid
CID 71751459
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] acetate
CID 88706465
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
(2S,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857454
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy(113C)hexanoic acid
CID 165412478
hexane-1,2,3,4,5,6-hexol;2,3,4,5,6-pentahydroxyhexanoic acid
CID 174726112
(4R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 134944021
(3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
CID 11479470
(2R,3S,4R,5R)-6-[2-(dimethylamino)acetyl]oxy-2,3,4,5-tetrahydroxyhexanoate
CID 98042571

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid (CID 87553257) is (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid is CC(C)(N)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O.
What is the InChIKey of (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid?
The InChIKey is AJYLLZJKNNZSCM-MVIOUDGNSA-N. The full InChI is InChI=1S/C10H19NO8/c1-10(2,11)9(18)19-3-4(12)5(13)6(14)7(15)8(16)17/h4-7,12-15H,3,11H2,1-2H3,(H,16,17)/t4-,5-,6+,7-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid?
(2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid has a molecular weight of 281.26 g/mol, XLogP of -3.20, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-6-(2-amino-2-methylpropanoyl)oxy-2,3,4,5-tetrahydroxyhexanoic acid is sourced from PubChem (CID 87553257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).