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135270-40-5 molecular structure
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methyl (3R)-3-amino-3-phenylpropanoate

ChemBase ID: 806322
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
C(=O)(C[C@H](c1ccccc1)N)OC
Canonical SMILES:
COC(=O)C[C@H](c1ccccc1)N
InChI:
InChI=1S/C10H13NO2/c1-13-10(12)7-9(11)8-5-3-2-4-6-8/h2-6,9H,7,11H2,1H3/t9-/m1/s1
InChIKey:
XKIOBYHZFPTKCZ-SECBINFHSA-N

Cite this record

CBID:806322 http://www.chembase.cn/molecule-806322.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3R)-3-amino-3-phenylpropanoate
IUPAC Traditional name
methyl (3R)-3-amino-3-phenylpropanoate
Synonyms
METHYL (3R)-3-AMINO-3-PHENYLPROPANOATE
CAS Number
135270-40-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O23830 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O23830 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.8400514  LogD (pH = 7.4) -0.42646042 
Log P 1.0196714  Molar Refractivity 49.7547 cm3
Polarizability 19.980133 Å3 Polar Surface Area 52.32 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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