4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid

C20H31FN2O6 — CID 126634537

IUPAC4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid
SMILESCC1(C)OCC(C)(C)[C@H](C(=O)O)O1.NCCC(O)C(=O)NCc1ccccc1F
InChIInChI=1S/C11H15FN2O2.C9H16O4/c12-9-4-2-1-3-8(9)7-14-11(16)10(15)5-6-13;1-8(2)5-12-9(3,4)13-6(8)7(10)11/h1-4,10,15H,5-7,13H2,(H,14,16);6H,5H2,1-4H3,(H,10,11)/t;6-/m.0/s1
InChIKeyXEWQDFCFYRBWMQ-ZCMDIHMWSA-N
MW414.47 g/mol
LogP1.40
Rot. Bonds6

About 4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid

4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid (PubChem CID 126634537) has the molecular formula C20H31FN2O6 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid.

Molecular Properties

Compound Name4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid
PubChem CID126634537
Molecular FormulaC20H31FN2O6
Molecular Weight414.47 g/mol
Exact Mass414.22
IUPAC Name4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid
SMILESCC1(C)OCC(C)(C)[C@H](C(=O)O)O1.NCCC(O)C(=O)NCc1ccccc1F
InChIInChI=1S/C11H15FN2O2.C9H16O4/c12-9-4-2-1-3-8(9)7-14-11(16)10(15)5-6-13;1-8(2)5-12-9(3,4)13-6(8)7(10)11/h1-4,10,15H,5-7,13H2,(H,14,16);6H,5H2,1-4H3,(H,10,11)/t;6-/m.0/s1
InChIKeyXEWQDFCFYRBWMQ-ZCMDIHMWSA-N
XLogP1.40
TPSA131.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid?
The IUPAC name of 4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid (CID 126634537) is 4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid.
What is the SMILES notation for 4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid?
The canonical SMILES for 4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid is CC1(C)OCC(C)(C)[C@H](C(=O)O)O1.NCCC(O)C(=O)NCc1ccccc1F.
What is the InChIKey of 4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid?
The InChIKey is XEWQDFCFYRBWMQ-ZCMDIHMWSA-N. The full InChI is InChI=1S/C11H15FN2O2.C9H16O4/c12-9-4-2-1-3-8(9)7-14-11(16)10(15)5-6-13;1-8(2)5-12-9(3,4)13-6(8)7(10)11/h1-4,10,15H,5-7,13H2,(H,14,16);6H,5H2,1-4H3,(H,10,11)/t;6-/m.0/s1.
What are the key properties of 4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid?
4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 1.40, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2-fluorophenyl)methyl]-2-hydroxybutanamide;(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxylic acid is sourced from PubChem (CID 126634537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).