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1089276-12-9 molecular structure
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(2R)-2-amino-4-(3,4-dimethoxyphenyl)butanoic acid

ChemBase ID: 809687
Molecular Formular: C12H17NO4
Molecular Mass: 239.26768
Monoisotopic Mass: 239.11575803
SMILES and InChIs

SMILES:
C(=O)([C@@H](CCc1cc(c(cc1)OC)OC)N)O
Canonical SMILES:
COc1cc(CC[C@H](C(=O)O)N)ccc1OC
InChI:
InChI=1S/C12H17NO4/c1-16-10-6-4-8(7-11(10)17-2)3-5-9(13)12(14)15/h4,6-7,9H,3,5,13H2,1-2H3,(H,14,15)/t9-/m1/s1
InChIKey:
DPVZUKOQBAHLPB-SECBINFHSA-N

Cite this record

CBID:809687 http://www.chembase.cn/molecule-809687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-4-(3,4-dimethoxyphenyl)butanoic acid
IUPAC Traditional name
(2R)-2-amino-4-(3,4-dimethoxyphenyl)butanoic acid
Synonyms
(R)-2-AMINO-4-(3,4-DIMETHOXY-PHENYL)-BUTYRIC ACID
CAS Number
1089276-12-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27981 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27981 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.7377827  H Acceptors
H Donor LogD (pH = 5.5) -1.0557221 
LogD (pH = 7.4) -1.0587478  Log P -1.0557649 
Molar Refractivity 62.6437 cm3 Polarizability 24.79104 Å3
Polar Surface Area 81.78 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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