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372144-19-9 molecular structure
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3-amino-3-[4-(tert-butoxy)phenyl]propanoic acid

ChemBase ID: 813134
Molecular Formular: C13H19NO3
Molecular Mass: 237.29486
Monoisotopic Mass: 237.13649347
SMILES and InChIs

SMILES:
C(=O)(CC(c1ccc(cc1)OC(C)(C)C)N)O
Canonical SMILES:
NC(c1ccc(cc1)OC(C)(C)C)CC(=O)O
InChI:
InChI=1S/C13H19NO3/c1-13(2,3)17-10-6-4-9(5-7-10)11(14)8-12(15)16/h4-7,11H,8,14H2,1-3H3,(H,15,16)
InChIKey:
FSXLNHXWRHGKMQ-UHFFFAOYSA-N

Cite this record

CBID:813134 http://www.chembase.cn/molecule-813134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-3-[4-(tert-butoxy)phenyl]propanoic acid
IUPAC Traditional name
3-amino-3-[4-(tert-butoxy)phenyl]propanoic acid
Synonyms
3-AMINO-3-(4-TERT-BUTOXY-PHENYL)-PROPIONIC ACID
CAS Number
372144-19-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34085 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34085 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.263303  H Acceptors
H Donor LogD (pH = 5.5) -0.4945786 
LogD (pH = 7.4) -0.49397266  Log P -0.49312815 
Molar Refractivity 65.2544 cm3 Polarizability 25.927889 Å3
Polar Surface Area 72.55 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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