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146277-47-6 molecular structure
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(2S)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid

ChemBase ID: 809379
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
C(=O)([C@H](Cc1c(cc(cc1C)C)C)N)O
Canonical SMILES:
N[C@H](C(=O)O)Cc1c(C)cc(cc1C)C
InChI:
InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m0/s1
InChIKey:
CRNOZLNQYAUXRK-NSHDSACASA-N

Cite this record

CBID:809379 http://www.chembase.cn/molecule-809379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid
Synonyms
(2S)-2-AMINO-3-(2,4,6-TRIMETHYLPHENYL)PROPANOIC ACID
CAS Number
146277-47-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27672 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27672 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7573225  H Acceptors
H Donor LogD (pH = 5.5) 0.35598776 
LogD (pH = 7.4) 0.35333773  Log P 0.3563422 
Molar Refractivity 60.2399 cm3 Polarizability 23.179085 Å3
Polar Surface Area 63.32 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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