2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide

C14H25N3O7 — CID 169018959

IUPAC2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide
SMILESNCCCCNC(=O)C[C@@H]1O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC1=O
InChIInChI=1S/C14H25N3O7/c15-3-1-2-4-16-9(19)5-7-13(22)17-10-12(21)11(20)8(6-18)24-14(10)23-7/h7-8,10-12,14,18,20-21H,1-6,15H2,(H,16,19)(H,17,22)/t7-,8+,10+,11-,12+,14-/m0/s1
InChIKeyXGKVRMSTBAOKHO-FQERRFIOSA-N
MW347.37 g/mol
LogP-3.45
Rot. Bonds7

About 2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide

2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide (PubChem CID 169018959) has the molecular formula C14H25N3O7 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide.

Molecular Properties

Compound Name2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide
PubChem CID169018959
Molecular FormulaC14H25N3O7
Molecular Weight347.37 g/mol
Exact Mass347.17
IUPAC Name2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide
SMILESNCCCCNC(=O)C[C@@H]1O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC1=O
InChIInChI=1S/C14H25N3O7/c15-3-1-2-4-16-9(19)5-7-13(22)17-10-12(21)11(20)8(6-18)24-14(10)23-7/h7-8,10-12,14,18,20-21H,1-6,15H2,(H,16,19)(H,17,22)/t7-,8+,10+,11-,12+,14-/m0/s1
InChIKeyXGKVRMSTBAOKHO-FQERRFIOSA-N
XLogP-3.45
TPSA163.37 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.37
LogP ≤ 5-3.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide?
The IUPAC name of 2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide (CID 169018959) is 2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide.
What is the SMILES notation for 2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide?
The canonical SMILES for 2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide is NCCCCNC(=O)C[C@@H]1O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC1=O.
What is the InChIKey of 2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide?
The InChIKey is XGKVRMSTBAOKHO-FQERRFIOSA-N. The full InChI is InChI=1S/C14H25N3O7/c15-3-1-2-4-16-9(19)5-7-13(22)17-10-12(21)11(20)8(6-18)24-14(10)23-7/h7-8,10-12,14,18,20-21H,1-6,15H2,(H,16,19)(H,17,22)/t7-,8+,10+,11-,12+,14-/m0/s1.
What are the key properties of 2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide?
2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide has a molecular weight of 347.37 g/mol, XLogP of -3.45, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4aR,6R,7R,8R,8aR)-7,8-dihydroxy-6-(hydroxymethyl)-2-oxo-1,4a,6,7,8,8a-hexahydropyrano[2,3-b][1,4]oxazin-3-yl]-N-(4-aminobutyl)acetamide is sourced from PubChem (CID 169018959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).