2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide

C11H21NO7 — CID 20648225

IUPAC2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
SMILESCC(=O)C(C)C(=O)NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C11H21NO7/c1-5(6(2)14)11(19)12-3-7(15)9(17)10(18)8(16)4-13/h5,7-10,13,15-18H,3-4H2,1-2H3,(H,12,19)
InChIKeyFVXSSAPNAORNFY-UHFFFAOYSA-N
MW279.29 g/mol
LogP-3.24
Rot. Bonds8

About 2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide

2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide (PubChem CID 20648225) has the molecular formula C11H21NO7 and a molecular weight of 279.29 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
PubChem CID20648225
Molecular FormulaC11H21NO7
Molecular Weight279.29 g/mol
Exact Mass279.13
IUPAC Name2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide
SMILESCC(=O)C(C)C(=O)NCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C11H21NO7/c1-5(6(2)14)11(19)12-3-7(15)9(17)10(18)8(16)4-13/h5,7-10,13,15-18H,3-4H2,1-2H3,(H,12,19)
InChIKeyFVXSSAPNAORNFY-UHFFFAOYSA-N
XLogP-3.24
TPSA147.32 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.29
LogP ≤ 5-3.24
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide?
The IUPAC name of 2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide (CID 20648225) is 2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide.
What is the SMILES notation for 2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide?
The canonical SMILES for 2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide is CC(=O)C(C)C(=O)NCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide?
The InChIKey is FVXSSAPNAORNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO7/c1-5(6(2)14)11(19)12-3-7(15)9(17)10(18)8(16)4-13/h5,7-10,13,15-18H,3-4H2,1-2H3,(H,12,19).
What are the key properties of 2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide?
2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide has a molecular weight of 279.29 g/mol, XLogP of -3.24, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-(2,3,4,5,6-pentahydroxyhexyl)butanamide is sourced from PubChem (CID 20648225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).