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56564-52-4 molecular structure
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(2R)-2-(methylamino)-3-phenylpropanoic acid

ChemBase ID: 294736
Molecular Formular: C10H13NO2
Molecular Mass: 179.21572
Monoisotopic Mass: 179.09462866
SMILES and InChIs

SMILES:
O=C(O)[C@H](NC)Cc1ccccc1
Canonical SMILES:
CN[C@@H](C(=O)O)Cc1ccccc1
InChI:
InChI=1S/C10H13NO2/c1-11-9(10(12)13)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3,(H,12,13)/t9-/m1/s1
InChIKey:
SCIFESDRCALIIM-SECBINFHSA-N

Cite this record

CBID:294736 http://www.chembase.cn/molecule-294736.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-(methylamino)-3-phenylpropanoic acid
IUPAC Traditional name
(2R)-2-(methylamino)-3-phenylpropanoic acid
Synonyms
(R)-2-(Methylamino)-3-phenylpropanoic acid
CAS Number
56564-52-4
MDL Number
MFCD00270620
PubChem SID
180680267
PubChem CID
6427037

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD265906 Please log in.
Data Source Data ID
PubChem 6427037 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.1090274  H Acceptors
H Donor LogD (pH = 5.5) -0.9613091 
LogD (pH = 7.4) -0.96148413  Log P -0.96121764 
Molar Refractivity 49.8909 cm3 Polarizability 19.727846 Å3
Polar Surface Area 49.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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