N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide

C18H26N2O9 — CID 54293749

IUPACN-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide
SMILESCCCCNC(=O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H]1O
InChIInChI=1S/C18H26N2O9/c1-2-3-8-19-14(22)10-27-17-15(23)13(9-21)29-18(16(17)24)28-12-6-4-11(5-7-12)20(25)26/h4-7,13,15-18,21,23-24H,2-3,8-10H2,1H3,(H,19,22)/t13-,15+,16-,17+,18-/m1/s1
InChIKeyRZIHJLKBUUVHLB-QRIFCXAISA-N
MW414.41 g/mol
LogP-0.29
Rot. Bonds10

About N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide

N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide (PubChem CID 54293749) has the molecular formula C18H26N2O9 and a molecular weight of 414.41 g/mol. Its IUPAC name is N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide.

Molecular Properties

Compound NameN-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide
PubChem CID54293749
Molecular FormulaC18H26N2O9
Molecular Weight414.41 g/mol
Exact Mass414.16
IUPAC NameN-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide
SMILESCCCCNC(=O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H]1O
InChIInChI=1S/C18H26N2O9/c1-2-3-8-19-14(22)10-27-17-15(23)13(9-21)29-18(16(17)24)28-12-6-4-11(5-7-12)20(25)26/h4-7,13,15-18,21,23-24H,2-3,8-10H2,1H3,(H,19,22)/t13-,15+,16-,17+,18-/m1/s1
InChIKeyRZIHJLKBUUVHLB-QRIFCXAISA-N
XLogP-0.29
TPSA160.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 5-0.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4-methoxy-6-(4-nitrophenoxy)oxane-3,5-diol
CID 101046128
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)oxan-3-yl]hexanamide
CID 3945578
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 101336196
2-[2-(4-aminophenoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-N-methylacetamide
CID 18381342
[(2R,3S,4R,5R,6S)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl] acetate
CID 14775022
(2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyoxane-3,4,5-triol
CID 101001160
N-[(2R,3S,4R,5S,6R)-2-[(2R,3R,4R,5S,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 70171476
N-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-(4-nitrophenoxy)-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 98047019
N-[(2R,3R,4R,5R,6R)-2-[(2R,3R,4R,5R,6R)-5-acetamido-3-hydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 102174066
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-methoxy-2-(4-nitrophenoxy)oxane-3,4-diol
CID 101026203
(4-nitrophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068339

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide?
The IUPAC name of N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide (CID 54293749) is N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide.
What is the SMILES notation for N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide?
The canonical SMILES for N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide is CCCCNC(=O)CO[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H]1O.
What is the InChIKey of N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide?
The InChIKey is RZIHJLKBUUVHLB-QRIFCXAISA-N. The full InChI is InChI=1S/C18H26N2O9/c1-2-3-8-19-14(22)10-27-17-15(23)13(9-21)29-18(16(17)24)28-12-6-4-11(5-7-12)20(25)26/h4-7,13,15-18,21,23-24H,2-3,8-10H2,1H3,(H,19,22)/t13-,15+,16-,17+,18-/m1/s1.
What are the key properties of N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide?
N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide has a molecular weight of 414.41 g/mol, XLogP of -0.29, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2R,3S,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxan-4-yl]oxyacetamide is sourced from PubChem (CID 54293749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).