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740774-41-8(-) molecular structure
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(3R)-4-amino-3-(4-methoxyphenyl)butanoic acid

ChemBase ID: 800179
Molecular Formular: C11H15NO3
Molecular Mass: 209.2417
Monoisotopic Mass: 209.10519335
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](CN)c1ccc(cc1)OC)O
Canonical SMILES:
NC[C@@H](c1ccc(cc1)OC)CC(=O)O
InChI:
InChI=1S/C11H15NO3/c1-15-10-4-2-8(3-5-10)9(7-12)6-11(13)14/h2-5,9H,6-7,12H2,1H3,(H,13,14)/t9-/m0/s1
InChIKey:
CMEUTESMNAONPQ-VIFPVBQESA-N

Cite this record

CBID:800179 http://www.chembase.cn/molecule-800179.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-4-amino-3-(4-methoxyphenyl)butanoic acid
IUPAC Traditional name
(3R)-4-amino-3-(4-methoxyphenyl)butanoic acid
Synonyms
(R)-4-amino-3-(4-methoxyphenyl)butanoic acid
CAS Number
740774-41-8(-)

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15567 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15567 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.076688  H Acceptors
H Donor LogD (pH = 5.5) -1.5564656 
LogD (pH = 7.4) -1.5448295  Log P -1.54417 
Molar Refractivity 56.4876 cm3 Polarizability 22.253117 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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