(2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

C11H21NO6 — CID 91323839

IUPAC(2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILESCCCCNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO6/c1-2-3-4-12-11(17)10-9(16)8(15)7(14)6(5-13)18-10/h6-10,13-16H,2-5H2,1H3,(H,12,17)/t6-,7-,8+,9-,10+/m1/s1
InChIKeyCHZXGMFBMXABEG-SPFKKGSWSA-N
MW263.29 g/mol
LogP-2.25
Rot. Bonds5

About (2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide

(2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide (PubChem CID 91323839) has the molecular formula C11H21NO6 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
PubChem CID91323839
Molecular FormulaC11H21NO6
Molecular Weight263.29 g/mol
Exact Mass263.14
IUPAC Name(2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide
SMILESCCCCNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C11H21NO6/c1-2-3-4-12-11(17)10-9(16)8(15)7(14)6(5-13)18-10/h6-10,13-16H,2-5H2,1H3,(H,12,17)/t6-,7-,8+,9-,10+/m1/s1
InChIKeyCHZXGMFBMXABEG-SPFKKGSWSA-N
XLogP-2.25
TPSA119.25 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 5-2.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S,5R,6R)-5-acetamido-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
CID 448418
N-Gluconyl ethanolamine
CID 53778435
N-(2-Hydroxyethyl)hexonamide
CID 226311
N-(3-Methoxypropyl)-D-gluconamide
CID 130850
N-octadecyl-D-gluconamide
CID 87614
2-deoxy-N-acetyl-neuraminic acid
CID 447208
N-Octanoylglucosylamine
CID 151803
(2S,3S,4S,5R)-3,4,5-trihydroxy-N-(2-hydroxyethyl)-5-(hydroxymethyl)oxolane-2-carboxamide
CID 127037128
(2S,3S,4S,5R)-3,4,5-trihydroxy-5-(hydroxymethyl)-N-(3-hydroxypropyl)oxolane-2-carboxamide
CID 127037129
N-octyl-D-gluconamide
CID 87609
(6S,8R,9S,10S,11R)-9,10,11-trihydroxy-8-(hydroxymethyl)-7-oxa-1,4-diazaspiro[5.5]undecane-2,5-dione
CID 10400457
6-[2-(2-Aminopropanoylamino)-1-hydroxyethyl]-4,5-dihydroxyoxane-2-carboxylic acid
CID 13941640

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The IUPAC name of (2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide (CID 91323839) is (2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide.
What is the SMILES notation for (2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The canonical SMILES for (2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide is CCCCNC(=O)[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
The InChIKey is CHZXGMFBMXABEG-SPFKKGSWSA-N. The full InChI is InChI=1S/C11H21NO6/c1-2-3-4-12-11(17)10-9(16)8(15)7(14)6(5-13)18-10/h6-10,13-16H,2-5H2,1H3,(H,12,17)/t6-,7-,8+,9-,10+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide?
(2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide has a molecular weight of 263.29 g/mol, XLogP of -2.25, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-N-butyl-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxamide is sourced from PubChem (CID 91323839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).