N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

C16H30N2O12 — CID 87277694

IUPACN-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/2C8H15NO6/c2*1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2*2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t2*5-,6+,7+,8+/m00/s1
InChIKeyIVBHOTIWIXBPPD-NMGUCVMZSA-N
MW442.42 g/mol
LogP-6.47
Rot. Bonds12

About N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide

N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (PubChem CID 87277694) has the molecular formula C16H30N2O12 and a molecular weight of 442.42 g/mol. Its IUPAC name is N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
PubChem CID87277694
Molecular FormulaC16H30N2O12
Molecular Weight442.42 g/mol
Exact Mass442.18
IUPAC NameN-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/2C8H15NO6/c2*1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2*2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t2*5-,6+,7+,8+/m00/s1
InChIKeyIVBHOTIWIXBPPD-NMGUCVMZSA-N
XLogP-6.47
TPSA254.18 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500442.42
LogP ≤ 5-6.47
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide with MolForge

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Related Compounds

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-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;hydrate
CID 22868018
N-[(2R,3R,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 165412826
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide;[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] hydrogen sulfate
CID 87422880
2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide
CID 174713919
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
2-methyl-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]propanamide
CID 87815796
2,2-dichloro-N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 25174847
[(2R,3S,4R,5R)-5-amino-2,3,4-trihydroxy-6-oxohexyl] hydrogen sulfate;N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 88615099
2-fluoro-N-[(2S,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 3081581
(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-(methylamino)hexanal
CID 124764485
N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide
CID 175918337

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The IUPAC name of N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide (CID 87277694) is N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
The InChIKey is IVBHOTIWIXBPPD-NMGUCVMZSA-N. The full InChI is InChI=1S/2C8H15NO6/c2*1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2*2,5-8,11,13-15H,3H2,1H3,(H,9,12)/t2*5-,6+,7+,8+/m00/s1.
What are the key properties of N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide?
N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide has a molecular weight of 442.42 g/mol, XLogP of -6.47, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide is sourced from PubChem (CID 87277694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).