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131690-56-7 molecular structure
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(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid

ChemBase ID: 801056
Molecular Formular: C10H13NO3
Molecular Mass: 195.21512
Monoisotopic Mass: 195.08954328
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1ccc(cc1)OC)N)O
Canonical SMILES:
COc1ccc(cc1)[C@H](CC(=O)O)N
InChI:
InChI=1S/C10H13NO3/c1-14-8-4-2-7(3-5-8)9(11)6-10(12)13/h2-5,9H,6,11H2,1H3,(H,12,13)/t9-/m0/s1
InChIKey:
NYTANCDDCQVQHG-VIFPVBQESA-N

Cite this record

CBID:801056 http://www.chembase.cn/molecule-801056.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid
IUPAC Traditional name
(3S)-3-amino-3-(4-methoxyphenyl)propanoic acid
Synonyms
(S)-3-Amino-3-(4-methoxy-phenyl)-propionic acid
CAS Number
131690-56-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17312 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17312 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6570642  H Acceptors
H Donor LogD (pH = 5.5) -1.5515262 
LogD (pH = 7.4) -1.5478973  Log P -1.5471183 
Molar Refractivity 51.4488 cm3 Polarizability 20.414589 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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