(2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C12H24N2O9 — CID 159919167

IUPAC(2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.C[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C8H15NO6.C4H9NO3/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;1-2(6)3(5)4(7)8/h4-8,10,12-14H,2H2,1H3,(H,9,11);2-3,6H,5H2,1H3,(H,7,8)/t4-,5-,6+,7-,8?;2-,3+/m11/s1
InChIKeyNYEDRUMSXOIMAG-SYXKMYKXSA-N
MW340.33 g/mol
LogP-4.30
Rot. Bonds4

About (2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

(2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 159919167) has the molecular formula C12H24N2O9 and a molecular weight of 340.33 g/mol. Its IUPAC name is (2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound Name(2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID159919167
Molecular FormulaC12H24N2O9
Molecular Weight340.33 g/mol
Exact Mass340.15
IUPAC Name(2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.C[C@@H](O)[C@H](N)C(=O)O
InChIInChI=1S/C8H15NO6.C4H9NO3/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;1-2(6)3(5)4(7)8/h4-8,10,12-14H,2H2,1H3,(H,9,11);2-3,6H,5H2,1H3,(H,7,8)/t4-,5-,6+,7-,8?;2-,3+/m11/s1
InChIKeyNYEDRUMSXOIMAG-SYXKMYKXSA-N
XLogP-4.30
TPSA202.80 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.33
LogP ≤ 5-4.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-3-hydroxypropanoic acid;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 175012918
acetic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide;N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158802071
N-[(2R,3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11861101
N-[(4R,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 58718646
N-[(3S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 16757753
N-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 11869611
ethene;N-[(4S,5R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 157487416
molecular hydrogen;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 158718880
N-[(2R,3S,4S,5R)-2,4-dihydroxy-5-(hydroxymethyl)oxolan-3-yl]acetamide
CID 131118562
(2S,3R)-3-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 101084997
(2S,3R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-aminobutanoic acid
CID 10914240
sulfuric acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 138697730

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of (2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 159919167) is (2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for (2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for (2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O.C[C@@H](O)[C@H](N)C(=O)O.
What is the InChIKey of (2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is NYEDRUMSXOIMAG-SYXKMYKXSA-N. The full InChI is InChI=1S/C8H15NO6.C4H9NO3/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14;1-2(6)3(5)4(7)8/h4-8,10,12-14H,2H2,1H3,(H,9,11);2-3,6H,5H2,1H3,(H,7,8)/t4-,5-,6+,7-,8?;2-,3+/m11/s1.
What are the key properties of (2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
(2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 340.33 g/mol, XLogP of -4.30, 4 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-amino-3-hydroxybutanoic acid;N-[(3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 159919167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).