ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate

C20H29NO7 — CID 118353415

IUPACethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate
SMILESCCOC(=O)C(O)CCNC(=O)[C@@H]1O[C@H](c2ccc(OC)cc2)OCC1(C)C
InChIInChI=1S/C20H29NO7/c1-5-26-18(24)15(22)10-11-21-17(23)16-20(2,3)12-27-19(28-16)13-6-8-14(25-4)9-7-13/h6-9,15-16,19,22H,5,10-12H2,1-4H3,(H,21,23)/t15?,16-,19+/m0/s1
InChIKeyGDWBYCKOOQAGRO-UDGGGLCFSA-N
MW395.45 g/mol
LogP1.57
Rot. Bonds8

About ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate

ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate (PubChem CID 118353415) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate
PubChem CID118353415
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Nameethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate
SMILESCCOC(=O)C(O)CCNC(=O)[C@@H]1O[C@H](c2ccc(OC)cc2)OCC1(C)C
InChIInChI=1S/C20H29NO7/c1-5-26-18(24)15(22)10-11-21-17(23)16-20(2,3)12-27-19(28-16)13-6-8-14(25-4)9-7-13/h6-9,15-16,19,22H,5,10-12H2,1-4H3,(H,21,23)/t15?,16-,19+/m0/s1
InChIKeyGDWBYCKOOQAGRO-UDGGGLCFSA-N
XLogP1.57
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate with MolForge

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Related Compounds

2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid
CID 118271350
(4R)-N-(3-hydrazinyl-3-oxopropyl)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 59602796
(2R)-N-[4-[(1-acetylpiperidin-4-yl)methylamino]-3-hydroxy-4-oxobutyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 118353408
(4R)-N-[3-hydroxy-4-oxo-4-[[4-[2-(4-phenoxyphenyl)ethylcarbamoyl]phenyl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 118361991
(4R)-N-[3-hydroxy-4-oxo-4-[[1-(4-phenylphenyl)sulfonylpiperidin-4-yl]methylamino]butyl]-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carboxamide
CID 118362008
2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-(oxolan-2-ylmethyl)hexanamide
CID 159332434
2-hydroxy-6-[(4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]-6-oxo-N-[[4-[4-(4-phenoxyphenyl)butanoyl]phenyl]methyl]hexanamide
CID 149472562
ethyl (2R)-2-hydroxy-4-(4-methoxyphenyl)butanoate
CID 102317664
methyl 2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octadecanoate
CID 67893377
(1R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxan-4-yl]tridec-3-yn-6-ol
CID 102050106
ethyl (2R)-2-hydroxy-2-[(2S,3S)-3-hydroxy-1-(4-methoxyphenyl)-2-(4-methylphenyl)-4-oxoazetidin-3-yl]acetate
CID 44519591
(1R,3S)-1-[(2R,4R)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]-3-[(2S,4S)-2-(4-methoxyphenyl)-1,3-dioxan-4-yl]propane-1,3-diol
CID 11015987

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate?
The IUPAC name of ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate (CID 118353415) is ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate is CCOC(=O)C(O)CCNC(=O)[C@@H]1O[C@H](c2ccc(OC)cc2)OCC1(C)C.
What is the InChIKey of ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate?
The InChIKey is GDWBYCKOOQAGRO-UDGGGLCFSA-N. The full InChI is InChI=1S/C20H29NO7/c1-5-26-18(24)15(22)10-11-21-17(23)16-20(2,3)12-27-19(28-16)13-6-8-14(25-4)9-7-13/h6-9,15-16,19,22H,5,10-12H2,1-4H3,(H,21,23)/t15?,16-,19+/m0/s1.
What are the key properties of ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate?
ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate has a molecular weight of 395.45 g/mol, XLogP of 1.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-4-[[(2R,4R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoate is sourced from PubChem (CID 118353415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).