(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid

C9H15NO7 — CID 91443816

IUPAC(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid
SMILESCO[C@@H]([C@H](O)[C@H](C=O)NC(C)=O)[C@H](O)C(=O)O
InChIInChI=1S/C9H15NO7/c1-4(12)10-5(3-11)6(13)8(17-2)7(14)9(15)16/h3,5-8,13-14H,1-2H3,(H,10,12)(H,15,16)/t5-,6+,7-,8-/m0/s1
InChIKeyWLRQZUVQJYVYAU-YWIQKCBGSA-N
MW249.22 g/mol
LogP-2.49
Rot. Bonds7

About (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid

(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid (PubChem CID 91443816) has the molecular formula C9H15NO7 and a molecular weight of 249.22 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid
PubChem CID91443816
Molecular FormulaC9H15NO7
Molecular Weight249.22 g/mol
Exact Mass249.08
IUPAC Name(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid
SMILESCO[C@@H]([C@H](O)[C@H](C=O)NC(C)=O)[C@H](O)C(=O)O
InChIInChI=1S/C9H15NO7/c1-4(12)10-5(3-11)6(13)8(17-2)7(14)9(15)16/h3,5-8,13-14H,1-2H3,(H,10,12)(H,15,16)/t5-,6+,7-,8-/m0/s1
InChIKeyWLRQZUVQJYVYAU-YWIQKCBGSA-N
XLogP-2.49
TPSA133.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 5-2.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl]oxypropanoic acid
CID 91483280
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide
CID 175918337
(2S,3R,4R,5R)-2-hydroxy-3,4,5-trimethoxy-6-oxohexanoic acid
CID 162952592
[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate
CID 91474888
[(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
(2R,3S,4S,5R)-2,4-dihydroxy-3,5,6-trimethoxyhexanoic acid
CID 25209635
N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
2-methoxypropanoic acid;titanium
CID 175177225
(2R,3R,4R,5R)-2,3,5-trihydroxy-4-methoxyhexanoic acid
CID 88571219

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid?
The IUPAC name of (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid (CID 91443816) is (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid.
What is the SMILES notation for (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid?
The canonical SMILES for (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid is CO[C@@H]([C@H](O)[C@H](C=O)NC(C)=O)[C@H](O)C(=O)O.
What is the InChIKey of (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid?
The InChIKey is WLRQZUVQJYVYAU-YWIQKCBGSA-N. The full InChI is InChI=1S/C9H15NO7/c1-4(12)10-5(3-11)6(13)8(17-2)7(14)9(15)16/h3,5-8,13-14H,1-2H3,(H,10,12)(H,15,16)/t5-,6+,7-,8-/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid?
(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid has a molecular weight of 249.22 g/mol, XLogP of -2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid is sourced from PubChem (CID 91443816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).