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

C8H13NO6 — CID 175918337

IUPACN-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C=O
InChIInChI=1S/C8H13NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2-3,5-8,13-15H,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
InChIKeyALYOJQJAWSZLPH-OSMVPFSASA-N
MW219.19 g/mol
LogP-3.03
Rot. Bonds6

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

N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide (PubChem CID 175918337) has the molecular formula C8H13NO6 and a molecular weight of 219.19 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide
PubChem CID175918337
Molecular FormulaC8H13NO6
Molecular Weight219.19 g/mol
Exact Mass219.07
IUPAC NameN-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide
SMILESCC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C=O
InChIInChI=1S/C8H13NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2-3,5-8,13-15H,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1
InChIKeyALYOJQJAWSZLPH-OSMVPFSASA-N
XLogP-3.03
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.19
LogP ≤ 5-3.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 87277694
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
(2S,3S,4R,5R)-5-acetamido-2,4-dihydroxy-3-methoxy-6-oxohexanoic acid
CID 91443816
[(2R,3S,4R,5S)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] acetate
CID 118543059
N-[(2R,3R,4S,5R)-12-amino-3,4,5,6-tetrahydroxy-1-oxododecan-2-yl]acetamide
CID 54490675
sodium (5-acetamido-2,3,4-trihydroxy-6-oxohexyl) sulfate
CID 138114310
[(2R,3S,4R,5R)-5-acetamido-1,2,4-trihydroxy-6-oxohexan-3-yl] dihydrogen phosphate
CID 54296280
[(2R,3R,4R,5R)-4-acetamido-2,5-dihydroxy-6-oxohexan-3-yl] acetate
CID 101228585
2,4-diamino-4-oxobutanoic acid;N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)acetamide
CID 174713919
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
[(2R,3R,4S,5S)-2-acetamido-6-amino-4,5-dihydroxy-1,6-dioxohexan-3-yl] acetate
CID 91474888

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide (CID 175918337) is N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide is CC(=O)N[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)C=O.
What is the InChIKey of N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide?
The InChIKey is ALYOJQJAWSZLPH-OSMVPFSASA-N. The full InChI is InChI=1S/C8H13NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h2-3,5-8,13-15H,1H3,(H,9,12)/t5-,6+,7+,8-/m0/s1.
What are the key properties of N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide?
N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide has a molecular weight of 219.19 g/mol, XLogP of -3.03, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S)-3,4,5-trihydroxy-1,6-dioxohexan-2-yl]acetamide is sourced from PubChem (CID 175918337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).