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67112-57-6 molecular structure
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(3S)-4-amino-3-(4-methylphenyl)butanoic acid

ChemBase ID: 800065
Molecular Formular: C11H15NO2
Molecular Mass: 193.2423
Monoisotopic Mass: 193.11027873
SMILES and InChIs

SMILES:
C(=O)(C[C@H](CN)c1ccc(cc1)C)O
Canonical SMILES:
NC[C@H](c1ccc(cc1)C)CC(=O)O
InChI:
InChI=1S/C11H15NO2/c1-8-2-4-9(5-3-8)10(7-12)6-11(13)14/h2-5,10H,6-7,12H2,1H3,(H,13,14)/t10-/m1/s1
InChIKey:
MSZRPURXKHMSFF-SNVBAGLBSA-N

Cite this record

CBID:800065 http://www.chembase.cn/molecule-800065.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-4-amino-3-(4-methylphenyl)butanoic acid
IUPAC Traditional name
(3S)-4-amino-3-(4-methylphenyl)butanoic acid
Synonyms
(S)-4-amino-3-p-tolylbutanoic acid
CAS Number
67112-57-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O15453 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O15453 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.539541  H Acceptors
H Donor LogD (pH = 5.5) -0.9089216 
LogD (pH = 7.4) -0.8737936  Log P -0.87361246 
Molar Refractivity 55.0656 cm3 Polarizability 21.491495 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
>97%ee expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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