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142847-18-5 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid

ChemBase ID: 796188
Molecular Formular: C14H19NO5
Molecular Mass: 281.30436
Monoisotopic Mass: 281.12632271
SMILES and InChIs

SMILES:
C(=O)(C(Cc1ccc(cc1)O)NC(=O)OC(C)(C)C)O
Canonical SMILES:
OC(=O)C(Cc1ccc(cc1)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H19NO5/c1-14(2,3)20-13(19)15-11(12(17)18)8-9-4-6-10(16)7-5-9/h4-7,11,16H,8H2,1-3H3,(H,15,19)(H,17,18)
InChIKey:
CNBUSIJNWNXLQQ-UHFFFAOYSA-N

Cite this record

CBID:796188 http://www.chembase.cn/molecule-796188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-3-(4-hydroxyphenyl)propanoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]-3-(4-hydroxyphenyl)propanoic acid
Synonyms
2-((tert-Butoxycarbonyl)aMino)-3-(4-hydroxyphenyl)propanoic acid
CAS Number
142847-18-5

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O1846 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O1846 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7783115  H Acceptors
H Donor LogD (pH = 5.5) 0.5429597 
LogD (pH = 7.4) -1.0094409  Log P 2.2661471 
Molar Refractivity 71.9702 cm3 Polarizability 28.141428 Å3
Polar Surface Area 95.86 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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