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696641-73-3 molecular structure
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(3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid

ChemBase ID: 812801
Molecular Formular: C11H15NO4
Molecular Mass: 225.2411
Monoisotopic Mass: 225.10010797
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1cc(c(cc1)OC)OC)N)O
Canonical SMILES:
COc1cc(ccc1OC)[C@H](CC(=O)O)N
InChI:
InChI=1S/C11H15NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)/t8-/m0/s1
InChIKey:
FGCXSFRGPCUBPW-QMMMGPOBSA-N

Cite this record

CBID:812801 http://www.chembase.cn/molecule-812801.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
Synonyms
(S)-3-AMINO-3-(3,4-DIMETHOXY-PHENYL)-PROPIONIC ACID
CAS Number
696641-73-3

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33487 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33487 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4187524  H Acceptors
H Donor LogD (pH = 5.5) -1.7070764 
LogD (pH = 7.4) -1.7058325  Log P -1.704857 
Molar Refractivity 57.912 cm3 Polarizability 22.955393 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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