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

C18H25NO7 — CID 118271350

IUPAC2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid
SMILESCOc1ccc([C@@H]2OCC(C)(C)C(C(=O)NCCC(O)C(=O)O)O2)cc1
InChIInChI=1S/C18H25NO7/c1-18(2)10-25-17(11-4-6-12(24-3)7-5-11)26-14(18)15(21)19-9-8-13(20)16(22)23/h4-7,13-14,17,20H,8-10H2,1-3H3,(H,19,21)(H,22,23)/t13?,14?,17-/m1/s1
InChIKeyHWFDOGBROUDTLN-MQBCKMQZSA-N
MW367.40 g/mol
LogP1.09
Rot. Bonds7

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

2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid (PubChem CID 118271350) has the molecular formula C18H25NO7 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid
PubChem CID118271350
Molecular FormulaC18H25NO7
Molecular Weight367.40 g/mol
Exact Mass367.16
IUPAC Name2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid
SMILESCOc1ccc([C@@H]2OCC(C)(C)C(C(=O)NCCC(O)C(=O)O)O2)cc1
InChIInChI=1S/C18H25NO7/c1-18(2)10-25-17(11-4-6-12(24-3)7-5-11)26-14(18)15(21)19-9-8-13(20)16(22)23/h4-7,13-14,17,20H,8-10H2,1-3H3,(H,19,21)(H,22,23)/t13?,14?,17-/m1/s1
InChIKeyHWFDOGBROUDTLN-MQBCKMQZSA-N
XLogP1.09
TPSA114.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid?
The IUPAC name of 2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid (CID 118271350) is 2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid.
What is the SMILES notation for 2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid?
The canonical SMILES for 2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid is COc1ccc([C@@H]2OCC(C)(C)C(C(=O)NCCC(O)C(=O)O)O2)cc1.
What is the InChIKey of 2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid?
The InChIKey is HWFDOGBROUDTLN-MQBCKMQZSA-N. The full InChI is InChI=1S/C18H25NO7/c1-18(2)10-25-17(11-4-6-12(24-3)7-5-11)26-14(18)15(21)19-9-8-13(20)16(22)23/h4-7,13-14,17,20H,8-10H2,1-3H3,(H,19,21)(H,22,23)/t13?,14?,17-/m1/s1.
What are the key properties of 2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid?
2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid has a molecular weight of 367.40 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-4-[[(2R)-2-(4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane-4-carbonyl]amino]butanoic acid is sourced from PubChem (CID 118271350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).