(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal

C8H15NO6 — CID 174573561

IUPAC(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
SMILESCC(=O)[C@@](N)(C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO6/c1-4(12)8(9,3-11)7(15)6(14)5(13)2-10/h3,5-7,10,13-15H,2,9H2,1H3/t5-,6-,7+,8+/m1/s1
InChIKeyQYAFYVFGCKREIO-NGJRWZKOSA-N
MW221.21 g/mol
LogP-3.45
Rot. Bonds6

About (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal

(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal (PubChem CID 174573561) has the molecular formula C8H15NO6 and a molecular weight of 221.21 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
PubChem CID174573561
Molecular FormulaC8H15NO6
Molecular Weight221.21 g/mol
Exact Mass221.09
IUPAC Name(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
SMILESCC(=O)[C@@](N)(C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO6/c1-4(12)8(9,3-11)7(15)6(14)5(13)2-10/h3,5-7,10,13-15H,2,9H2,1H3/t5-,6-,7+,8+/m1/s1
InChIKeyQYAFYVFGCKREIO-NGJRWZKOSA-N
XLogP-3.45
TPSA141.08 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 5-3.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal with MolForge

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Related Compounds

(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 146680965
(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
CID 150619072
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 87427473
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175982160
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
acetamide;3,4,5,6-tetrahydroxyhexanal
CID 174642001
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal
CID 175317936

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal?
The IUPAC name of (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal (CID 174573561) is (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal.
What is the SMILES notation for (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal?
The canonical SMILES for (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal is CC(=O)[C@@](N)(C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal?
The InChIKey is QYAFYVFGCKREIO-NGJRWZKOSA-N. The full InChI is InChI=1S/C8H15NO6/c1-4(12)8(9,3-11)7(15)6(14)5(13)2-10/h3,5-7,10,13-15H,2,9H2,1H3/t5-,6-,7+,8+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal?
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal has a molecular weight of 221.21 g/mol, XLogP of -3.45, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal is sourced from PubChem (CID 174573561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).