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65926-39-8 molecular structure
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benzyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-iodopropanoate

ChemBase ID: 814153
Molecular Formular: C18H18INO4
Molecular Mass: 439.24429
Monoisotopic Mass: 439.02805606
SMILES and InChIs

SMILES:
C(=O)([C@H](CI)NC(=O)OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
IC[C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C18H18INO4/c19-11-16(17(21)23-12-14-7-3-1-4-8-14)20-18(22)24-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,22)/t16-/m0/s1
InChIKey:
UTLXZOSYDVYSPG-INIZCTEOSA-N

Cite this record

CBID:814153 http://www.chembase.cn/molecule-814153.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-iodopropanoate
IUPAC Traditional name
benzyl (2R)-2-{[(benzyloxy)carbonyl]amino}-3-iodopropanoate
Synonyms
(R)-benzyl 2-(benzyloxycarbonylamino)-3-iodopropanoate
CAS Number
65926-39-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36298 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36298 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.314148  H Acceptors
H Donor LogD (pH = 5.5) 4.221814 
LogD (pH = 7.4) 4.2218094  Log P 4.221814 
Molar Refractivity 98.5399 cm3 Polarizability 38.60181 Å3
Polar Surface Area 64.63 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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