(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide

C8H15NO7 — CID 141156432

IUPAC(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide
SMILES[2H]CC(=O)[C@](O)(C(N)=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO7/c1-3(11)8(16,7(9)15)6(14)5(13)4(12)2-10/h4-6,10,12-14,16H,2H2,1H3,(H2,9,15)/t4-,5+,6+,8-/m1/s1/i1D
InChIKeyQLVMBIUKVFVVBX-BJGSTUAHSA-N
MW238.21 g/mol
LogP-4.13
Rot. Bonds7

About (2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide

(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide (PubChem CID 141156432) has the molecular formula C8H15NO7 and a molecular weight of 238.21 g/mol. Its IUPAC name is (2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide.

Molecular Properties

Compound Name(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide
PubChem CID141156432
Molecular FormulaC8H15NO7
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide
SMILES[2H]CC(=O)[C@](O)(C(N)=O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H15NO7/c1-3(11)8(16,7(9)15)6(14)5(13)4(12)2-10/h4-6,10,12-14,16H,2H2,1H3,(H2,9,15)/t4-,5+,6+,8-/m1/s1/i1D
InChIKeyQLVMBIUKVFVVBX-BJGSTUAHSA-N
XLogP-4.13
TPSA161.31 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.21
LogP ≤ 5-4.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]propanedioic acid
CID 22856678
(2R,3R,4R,5R)-2-amino-2,3,4,5,6-pentahydroxyhexanoic acid
CID 163211863
(5R,6S,7R)-4,4-diamino-5,6,7,8-tetrahydroxyoctane-2,3-dione
CID 87427473
2,3-dihydroxypropyl 2,3,4,5,6-pentahydroxy-2-methylhexanoate
CID 175213467
6-amino-5-methylhexane-1,2,3,4,5-pentol
CID 174511102
(2R,3R,4S,5R)-2-acetamido-2,3,4,5,6-pentahydroxyhexanoic acid
CID 89051494
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
disodium;2-hydroxy-2-[(1R,2R,3S,4R)-1,2,3,4,5-pentahydroxypentyl]propanedioate
CID 22856675
9H-fluoren-9-ylmethyl (2R,3S,4R,5R)-2-carbamoyl-2,3,4,5,6-pentahydroxyhexanoate
CID 139904574
(2R,3S,4R,5R)-2-benzyl-2,3,4,5,6-pentahydroxyhexanamide
CID 149252911
(4R,5S,6S,7R)-4,5,6,7,8-pentahydroxy-2-methyl-4-propan-2-yloctan-3-one
CID 54303416
(2R,3S,4R,5R)-2-amino-1-deuterio-2,3,4,5,6-pentahydroxyhexan-1-one
CID 175982160

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide?
The IUPAC name of (2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide (CID 141156432) is (2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide.
What is the SMILES notation for (2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide?
The canonical SMILES for (2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide is [2H]CC(=O)[C@](O)(C(N)=O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide?
The InChIKey is QLVMBIUKVFVVBX-BJGSTUAHSA-N. The full InChI is InChI=1S/C8H15NO7/c1-3(11)8(16,7(9)15)6(14)5(13)4(12)2-10/h4-6,10,12-14,16H,2H2,1H3,(H2,9,15)/t4-,5+,6+,8-/m1/s1/i1D.
What are the key properties of (2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide?
(2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide has a molecular weight of 238.21 g/mol, XLogP of -4.13, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R)-2-(2-deuterioacetyl)-2,3,4,5,6-pentahydroxyhexanamide is sourced from PubChem (CID 141156432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).