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83649-47-2 molecular structure
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(3S)-3-amino-3-phenylpropanoic acid

ChemBase ID: 801083
Molecular Formular: C9H11NO2
Molecular Mass: 165.18914
Monoisotopic Mass: 165.0789786
SMILES and InChIs

SMILES:
C(=O)(C[C@@H](c1ccccc1)N)O
Canonical SMILES:
N[C@H](c1ccccc1)CC(=O)O
InChI:
InChI=1S/C9H11NO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
InChIKey:
UJOYFRCOTPUKAK-QMMMGPOBSA-N

Cite this record

CBID:801083 http://www.chembase.cn/molecule-801083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-3-phenylpropanoic acid
IUPAC Traditional name
(3S)-3-amino-3-phenylpropanoic acid
Synonyms
(S)-3-Amino-3-phenyl-propionic acid
CAS Number
83649-47-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17356 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17356 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.031287  H Acceptors
H Donor LogD (pH = 5.5) -1.4006002 
LogD (pH = 7.4) -1.3901439  Log P -1.3895189 
Molar Refractivity 44.9856 cm3 Polarizability 17.884892 Å3
Polar Surface Area 63.32 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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