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216007-00-0 molecular structure
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(2S)-2-amino-3-[4-(propan-2-yl)phenyl]propanoic acid

ChemBase ID: 813569
Molecular Formular: C12H17NO2
Molecular Mass: 207.26888
Monoisotopic Mass: 207.12592879
SMILES and InChIs

SMILES:
C(=O)([C@H](Cc1ccc(cc1)C(C)C)N)O
Canonical SMILES:
N[C@H](C(=O)O)Cc1ccc(cc1)C(C)C
InChI:
InChI=1S/C12H17NO2/c1-8(2)10-5-3-9(4-6-10)7-11(13)12(14)15/h3-6,8,11H,7,13H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKey:
CYHRSNOITZHLJN-NSHDSACASA-N

Cite this record

CBID:813569 http://www.chembase.cn/molecule-813569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-[4-(propan-2-yl)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(4-isopropylphenyl)propanoic acid
Synonyms
(S)-2-AMINO-3-(4-ISOPROPYL-PHENYL)PROPIONIC ACID
CAS Number
216007-00-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O35370 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6610668  H Acceptors
H Donor LogD (pH = 5.5) 0.060651306 
LogD (pH = 7.4) 0.057667013  Log P 0.060911495 
Molar Refractivity 59.3071 cm3 Polarizability 23.332308 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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