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137255-86-8 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-2-(4-phenylphenyl)propanoic acid

ChemBase ID: 807568
Molecular Formular: C20H23NO4
Molecular Mass: 341.40092
Monoisotopic Mass: 341.16270822
SMILES and InChIs

SMILES:
C(=O)(C(C)(NC(=O)OC(C)(C)C)c1ccc(cc1)c1ccccc1)O
Canonical SMILES:
OC(=O)C(c1ccc(cc1)c1ccccc1)(NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C20H23NO4/c1-19(2,3)25-18(24)21-20(4,17(22)23)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h5-13H,1-4H3,(H,21,24)(H,22,23)
InChIKey:
ICPAPQNIRMACQO-UHFFFAOYSA-N

Cite this record

CBID:807568 http://www.chembase.cn/molecule-807568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-2-(4-phenylphenyl)propanoic acid
IUPAC Traditional name
2-[(tert-butoxycarbonyl)amino]-2-(4-phenylphenyl)propanoic acid
Synonyms
2-BIPHENYL-4-YL-2-TERT-BUTOXYCARBONYLAMINO-PROPIONIC ACID
CAS Number
137255-86-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25607 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25607 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0307784  H Acceptors
H Donor LogD (pH = 5.5) 2.8810875 
LogD (pH = 7.4) 1.2198918  Log P 4.3610425 
Molar Refractivity 95.0838 cm3 Polarizability 38.40897 Å3
Polar Surface Area 75.63 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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