N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide

C11H21NO7 — CID 18649777

IUPACN-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
SMILESC=CC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C11H21NO7/c1-2-9(17)12(3-4-13)5-7(15)10(18)11(19)8(16)6-14/h2,7-8,10-11,13-16,18-19H,1,3-6H2/t7-,8+,10+,11-/m0/s1
InChIKeyWXIQYDUOLVHHJG-URPMGSGRSA-N
MW279.29 g/mol
LogP-3.57
Rot. Bonds9

About N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide

N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide (PubChem CID 18649777) has the molecular formula C11H21NO7 and a molecular weight of 279.29 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
PubChem CID18649777
Molecular FormulaC11H21NO7
Molecular Weight279.29 g/mol
Exact Mass279.13
IUPAC NameN-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide
SMILESC=CC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C11H21NO7/c1-2-9(17)12(3-4-13)5-7(15)10(18)11(19)8(16)6-14/h2,7-8,10-11,13-16,18-19H,1,3-6H2/t7-,8+,10+,11-/m0/s1
InChIKeyWXIQYDUOLVHHJG-URPMGSGRSA-N
XLogP-3.57
TPSA141.69 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.29
LogP ≤ 5-3.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The IUPAC name of N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide (CID 18649777) is N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide is C=CC(=O)N(CCO)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
The InChIKey is WXIQYDUOLVHHJG-URPMGSGRSA-N. The full InChI is InChI=1S/C11H21NO7/c1-2-9(17)12(3-4-13)5-7(15)10(18)11(19)8(16)6-14/h2,7-8,10-11,13-16,18-19H,1,3-6H2/t7-,8+,10+,11-/m0/s1.
What are the key properties of N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide?
N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide has a molecular weight of 279.29 g/mol, XLogP of -3.57, 9 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]prop-2-enamide is sourced from PubChem (CID 18649777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).