N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

C13H21N3O8 — CID 90296829

IUPACN-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H21N3O8/c14-24-6-8(18)13(23)12(22)7(17)5-15-9(19)3-4-16-10(20)1-2-11(16)21/h1-2,7-8,12-13,17-18,22-23H,3-6,14H2,(H,15,19)/t7-,8-,12-,13-/m1/s1
InChIKeyFEKVWYYUTZDVDF-QEJJIEOJSA-N
MW347.32 g/mol
LogP-4.25
Rot. Bonds10

About N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide

N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (PubChem CID 90296829) has the molecular formula C13H21N3O8 and a molecular weight of 347.32 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
PubChem CID90296829
Molecular FormulaC13H21N3O8
Molecular Weight347.32 g/mol
Exact Mass347.13
IUPAC NameN-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide
SMILESNOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC(=O)CCN1C(=O)C=CC1=O
InChIInChI=1S/C13H21N3O8/c14-24-6-8(18)13(23)12(22)7(17)5-15-9(19)3-4-16-10(20)1-2-11(16)21/h1-2,7-8,12-13,17-18,22-23H,3-6,14H2,(H,15,19)/t7-,8-,12-,13-/m1/s1
InChIKeyFEKVWYYUTZDVDF-QEJJIEOJSA-N
XLogP-4.25
TPSA182.65 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.32
LogP ≤ 5-4.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The IUPAC name of N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide (CID 90296829) is N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide.
What is the SMILES notation for N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The canonical SMILES for N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is NOC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CNC(=O)CCN1C(=O)C=CC1=O.
What is the InChIKey of N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
The InChIKey is FEKVWYYUTZDVDF-QEJJIEOJSA-N. The full InChI is InChI=1S/C13H21N3O8/c14-24-6-8(18)13(23)12(22)7(17)5-15-9(19)3-4-16-10(20)1-2-11(16)21/h1-2,7-8,12-13,17-18,22-23H,3-6,14H2,(H,15,19)/t7-,8-,12-,13-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide?
N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide has a molecular weight of 347.32 g/mol, XLogP of -4.25, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R)-6-aminooxy-2,3,4,5-tetrahydroxyhexyl]-3-(2,5-dioxopyrrol-1-yl)propanamide is sourced from PubChem (CID 90296829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).