(4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

C21H32N2O5 — CID 118353369

IUPAC(4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESCC1(C)OCC(C)(C)[C@H](C(=O)NCCC(O)C(=O)NCCc2ccccc2)O1
InChIInChI=1S/C21H32N2O5/c1-20(2)14-27-21(3,4)28-17(20)19(26)23-13-11-16(24)18(25)22-12-10-15-8-6-5-7-9-15/h5-9,16-17,24H,10-14H2,1-4H3,(H,22,25)(H,23,26)/t16?,17-/m0/s1
InChIKeyNWGCHZDFVLDNDV-DJNXLDHESA-N
MW392.50 g/mol
LogP1.39
Rot. Bonds8

About (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide

(4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (PubChem CID 118353369) has the molecular formula C21H32N2O5 and a molecular weight of 392.50 g/mol. Its IUPAC name is (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
PubChem CID118353369
Molecular FormulaC21H32N2O5
Molecular Weight392.50 g/mol
Exact Mass392.23
IUPAC Name(4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
SMILESCC1(C)OCC(C)(C)[C@H](C(=O)NCCC(O)C(=O)NCCc2ccccc2)O1
InChIInChI=1S/C21H32N2O5/c1-20(2)14-27-21(3,4)28-17(20)19(26)23-13-11-16(24)18(25)22-12-10-15-8-6-5-7-9-15/h5-9,16-17,24H,10-14H2,1-4H3,(H,22,25)(H,23,26)/t16?,17-/m0/s1
InChIKeyNWGCHZDFVLDNDV-DJNXLDHESA-N
XLogP1.39
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[[2-hydroxy-4-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]butanoyl]amino]acetate
CID 118353366
3-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propanoic acid
CID 56630595
benzyl N-[1-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propan-2-yl]carbamate
CID 154967000
N-benzhydryl-2-hydroxy-6-oxo-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]hexanamide
CID 160555859
(2R)-3-amino-2-[4-(phenylmethoxycarbonylamino)butanoylsulfanylmethyl]-5-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]pentanoic acid
CID 155145205
[(1S)-2-[[4-phenyl-2-(3-phenylpropyl)pentanoyl]amino]cyclohexyl] 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
CID 22844483
benzyl N-[(2S)-1-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propan-2-yl]carbamate;benzyl N-[(2S)-1-[[(4R)-2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl]amino]propan-2-yl]carbamate
CID 163870297
2-hydroxy-6-oxo-6-[(4R)-2,2,5,5-tetramethyl-1,3-dioxan-4-yl]-N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 149247890
(4R)-2,2-dimethyl-N-(2-phenylethyl)oxane-4-carboxamide
CID 930235
1-N-(2-phenylethyl)-2-N-propylcyclopropane-1,2-dicarboxamide
CID 109130457
4-[(2-hydroxy-6-phenylhexanoyl)amino]butanoic acid
CID 11572902
(4S)-N-[3-(but-3-ynylamino)-3-oxopropyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide
CID 170974240

Frequently Asked Questions

What is the IUPAC name of (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The IUPAC name of (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide (CID 118353369) is (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide.
What is the SMILES notation for (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The canonical SMILES for (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is CC1(C)OCC(C)(C)[C@H](C(=O)NCCC(O)C(=O)NCCc2ccccc2)O1.
What is the InChIKey of (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
The InChIKey is NWGCHZDFVLDNDV-DJNXLDHESA-N. The full InChI is InChI=1S/C21H32N2O5/c1-20(2)14-27-21(3,4)28-17(20)19(26)23-13-11-16(24)18(25)22-12-10-15-8-6-5-7-9-15/h5-9,16-17,24H,10-14H2,1-4H3,(H,22,25)(H,23,26)/t16?,17-/m0/s1.
What are the key properties of (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide?
(4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 1.39, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[3-hydroxy-4-oxo-4-(2-phenylethylamino)butyl]-2,2,5,5-tetramethyl-1,3-dioxane-4-carboxamide is sourced from PubChem (CID 118353369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).