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2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
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ChemBase ID:
160121
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Molecular Formular:
C10H19NO4
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Molecular Mass:
217.26216
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Monoisotopic Mass:
217.13140809
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SMILES and InChIs
SMILES:
NCC[C@@H]1C[C@@H](OC(O1)(C)C)CC(=O)O
Canonical SMILES:
NCC[C@@H]1C[C@H](CC(=O)O)OC(O1)(C)C
InChI:
InChI=1S/C10H19NO4/c1-10(2)14-7(3-4-11)5-8(15-10)6-9(12)13/h7-8H,3-6,11H2,1-2H3,(H,12,13)/t7-,8-/m1/s1
InChIKey:
BNGGGQKEDABCQY-HTQZYQBOSA-N
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Cite this record
CBID:160121 http://www.chembase.cn/molecule-160121.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
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IUPAC Traditional name
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[(4R,6R)-6-(2-aminoethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
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Synonyms
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(4R,6R)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid
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(4R,cis)-6-(2-Aminoethyl)-2,2-dimethyl-1,3-dioxane-4-acetic Acid
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.254644
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-2.6311197
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LogD (pH = 7.4)
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-2.6122913
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Log P
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-2.61222
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Molar Refractivity
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54.5656 cm3
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Polarizability
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21.906008 Å3
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Polar Surface Area
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81.78 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Product Information
Bioassay(PubChem)
DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent