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

C12H23NO6 — CID 18649789

IUPACN-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide
SMILESC=CC(=O)N(CCC)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H23NO6/c1-3-5-13(10(17)4-2)6-8(15)11(18)12(19)9(16)7-14/h4,8-9,11-12,14-16,18-19H,2-3,5-7H2,1H3/t8-,9+,11+,12-/m0/s1
InChIKeyDQFKRPZQGUNRST-SPFNVWMYSA-N
MW277.32 g/mol
LogP-2.15
Rot. Bonds9

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

N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide (PubChem CID 18649789) has the molecular formula C12H23NO6 and a molecular weight of 277.32 g/mol. Its IUPAC name is N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide.

Molecular Properties

Compound NameN-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide
PubChem CID18649789
Molecular FormulaC12H23NO6
Molecular Weight277.32 g/mol
Exact Mass277.15
IUPAC NameN-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide
SMILESC=CC(=O)N(CCC)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C12H23NO6/c1-3-5-13(10(17)4-2)6-8(15)11(18)12(19)9(16)7-14/h4,8-9,11-12,14-16,18-19H,2-3,5-7H2,1H3/t8-,9+,11+,12-/m0/s1
InChIKeyDQFKRPZQGUNRST-SPFNVWMYSA-N
XLogP-2.15
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-2.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide?
The IUPAC name of N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide (CID 18649789) is N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide.
What is the SMILES notation for N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide?
The canonical SMILES for N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide is C=CC(=O)N(CCC)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide?
The InChIKey is DQFKRPZQGUNRST-SPFNVWMYSA-N. The full InChI is InChI=1S/C12H23NO6/c1-3-5-13(10(17)4-2)6-8(15)11(18)12(19)9(16)7-14/h4,8-9,11-12,14-16,18-19H,2-3,5-7H2,1H3/t8-,9+,11+,12-/m0/s1.
What are the key properties of N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide?
N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide has a molecular weight of 277.32 g/mol, XLogP of -2.15, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl]-N-propylprop-2-enamide is sourced from PubChem (CID 18649789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).