(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid

C11H19NO8 — CID 91483280

IUPAC(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@H](C)C(=O)O)[C@H](O)CO
InChIInChI=1S/C11H19NO8/c1-5(11(18)19)20-10(8(16)4-14)9(17)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1
InChIKeySGDHZBNPAQDXCL-TVVSKHENSA-N
MW293.27 g/mol
LogP-2.74
Rot. Bonds9

About (2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid

(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid (PubChem CID 91483280) has the molecular formula C11H19NO8 and a molecular weight of 293.27 g/mol. Its IUPAC name is (2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid
PubChem CID91483280
Molecular FormulaC11H19NO8
Molecular Weight293.27 g/mol
Exact Mass293.11
IUPAC Name(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@H](C)C(=O)O)[C@H](O)CO
InChIInChI=1S/C11H19NO8/c1-5(11(18)19)20-10(8(16)4-14)9(17)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1
InChIKeySGDHZBNPAQDXCL-TVVSKHENSA-N
XLogP-2.74
TPSA153.39 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 5-2.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[(2R)-3-oxobutan-2-yl]oxyhexan-2-yl]acetamide
CID 167008838
[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] dihydrogen phosphate
CID 54296280
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87346287
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
(2S)-2-[(2S,3R,4S,5R)-2-amino-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoic acid
CID 125115519
2-[(2R,3R,4R,5R)-2-acetamido-4-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,6-dihydroxy-1-oxohexan-3-yl]oxypropanoic acid
CID 131857271
(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid
CID 91443816
2-[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]oxypropanoic acid
CID 18641746
2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide
CID 174713919
2-[(2R)-2-[[(2S)-2-[[(2R)-2-[(2R,3R,4R,5R)-2-acetamido-4,5,6-trihydroxy-1-oxohexan-3-yl]oxypropanoyl]amino]propanoyl]amino]-3-amino-3-oxopropyl]propanedioic acid
CID 150531123

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid?
The IUPAC name of (2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid (CID 91483280) is (2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid is CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O[C@H](C)C(=O)O)[C@H](O)CO.
What is the InChIKey of (2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid?
The InChIKey is SGDHZBNPAQDXCL-TVVSKHENSA-N. The full InChI is InChI=1S/C11H19NO8/c1-5(11(18)19)20-10(8(16)4-14)9(17)7(3-13)12-6(2)15/h3,5,7-10,14,16-17H,4H2,1-2H3,(H,12,15)(H,18,19)/t5-,7+,8-,9-,10-/m1/s1.
What are the key properties of (2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid?
(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid has a molecular weight of 293.27 g/mol, XLogP of -2.74, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid is sourced from PubChem (CID 91483280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).