N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide

C23H47NO3 — CID 70685698

IUPACN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(C)(C)C
InChIInChI=1S/C23H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)23(2,3)4/h20-21,25-26H,5-19H2,1-4H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyZDYICJFPJSFFCT-LEWJYISDSA-N
MW385.63 g/mol
LogP5.35
Rot. Bonds17

About N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide

N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide (PubChem CID 70685698) has the molecular formula C23H47NO3 and a molecular weight of 385.63 g/mol. Its IUPAC name is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide
PubChem CID70685698
Molecular FormulaC23H47NO3
Molecular Weight385.63 g/mol
Exact Mass385.36
IUPAC NameN-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(C)(C)C
InChIInChI=1S/C23H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)23(2,3)4/h20-21,25-26H,5-19H2,1-4H3,(H,24,27)/t20-,21+/m0/s1
InChIKeyZDYICJFPJSFFCT-LEWJYISDSA-N
XLogP5.35
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.63
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide (CID 70685698) is N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide is CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)C(C)(C)C.
What is the InChIKey of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is ZDYICJFPJSFFCT-LEWJYISDSA-N. The full InChI is InChI=1S/C23H47NO3/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(26)20(19-25)24-22(27)23(2,3)4/h20-21,25-26H,5-19H2,1-4H3,(H,24,27)/t20-,21+/m0/s1.
What are the key properties of N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide?
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 385.63 g/mol, XLogP of 5.35, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 70685698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).