N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide

C10H19NO4 — CID 146259147

IUPACN-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide
SMILESC=CCC(=O)NCC[C@@H](O)C[C@H](O)CO
InChIInChI=1S/C10H19NO4/c1-2-3-10(15)11-5-4-8(13)6-9(14)7-12/h2,8-9,12-14H,1,3-7H2,(H,11,15)/t8-,9+/m1/s1
InChIKeyRUTNLNCPNGUUTA-BDAKNGLRSA-N
MW217.26 g/mol
LogP-0.83
Rot. Bonds8

About N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide

N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide (PubChem CID 146259147) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide.

Molecular Properties

Compound NameN-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide
PubChem CID146259147
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC NameN-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide
SMILESC=CCC(=O)NCC[C@@H](O)C[C@H](O)CO
InChIInChI=1S/C10H19NO4/c1-2-3-10(15)11-5-4-8(13)6-9(14)7-12/h2,8-9,12-14H,1,3-7H2,(H,11,15)/t8-,9+/m1/s1
InChIKeyRUTNLNCPNGUUTA-BDAKNGLRSA-N
XLogP-0.83
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide?
The IUPAC name of N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide (CID 146259147) is N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide.
What is the SMILES notation for N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide?
The canonical SMILES for N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide is C=CCC(=O)NCC[C@@H](O)C[C@H](O)CO.
What is the InChIKey of N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide?
The InChIKey is RUTNLNCPNGUUTA-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H19NO4/c1-2-3-10(15)11-5-4-8(13)6-9(14)7-12/h2,8-9,12-14H,1,3-7H2,(H,11,15)/t8-,9+/m1/s1.
What are the key properties of N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide?
N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide has a molecular weight of 217.26 g/mol, XLogP of -0.83, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-3,5,6-trihydroxyhexyl]but-3-enamide is sourced from PubChem (CID 146259147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).