(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid

C8H15NO8 — CID 89051494

IUPAC(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESCC(=O)N[C@](O)(C(=O)O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO8/c1-3(11)9-8(17,7(15)16)6(14)5(13)4(12)2-10/h4-6,10,12-14,17H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5+,6-,8-/m1/s1
InChIKeyYJGKPTMXTARSBZ-BYPJNBLXSA-N
MW253.21 g/mol
LogP-4.03
Rot. Bonds6

About (2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid

(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid (PubChem CID 89051494) has the molecular formula C8H15NO8 and a molecular weight of 253.21 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
PubChem CID89051494
Molecular FormulaC8H15NO8
Molecular Weight253.21 g/mol
Exact Mass253.08
IUPAC Name(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
SMILESCC(=O)N[C@](O)(C(=O)O)[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO8/c1-3(11)9-8(17,7(15)16)6(14)5(13)4(12)2-10/h4-6,10,12-14,17H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5+,6-,8-/m1/s1
InChIKeyYJGKPTMXTARSBZ-BYPJNBLXSA-N
XLogP-4.03
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500253.21
LogP ≤ 5-4.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
N-[(2S,3R,4S)-2-amino-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]acetamide
CID 146680965
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
(2S,3S,4S,5R)-5-acetamido-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid
CID 87861713
(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 87427473
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
(2S,3S,4R,5R)-2-but-2-en-2-ylhexane-1,2,3,4,5,6-hexol
CID 87557988
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
CID 54303416
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide
CID 141156432
tetrakis(2-ethyl-2,3,4,5,6-pentahydroxyhexanoate);zirconium(4+)
CID 173177630

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid?
The IUPAC name of (2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid (CID 89051494) is (2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid.
What is the SMILES notation for (2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid?
The canonical SMILES for (2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid is CC(=O)N[C@](O)(C(=O)O)[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid?
The InChIKey is YJGKPTMXTARSBZ-BYPJNBLXSA-N. The full InChI is InChI=1S/C8H15NO8/c1-3(11)9-8(17,7(15)16)6(14)5(13)4(12)2-10/h4-6,10,12-14,17H,2H2,1H3,(H,9,11)(H,15,16)/t4-,5+,6-,8-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid?
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid has a molecular weight of 253.21 g/mol, XLogP of -4.03, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid is sourced from PubChem (CID 89051494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).