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478183-66-3 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-iodophenyl)propanoic acid

ChemBase ID: 38965
Molecular Formular: C14H18INO4
Molecular Mass: 391.20149
Monoisotopic Mass: 391.02805606
SMILES and InChIs

SMILES:
c1c(cc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)I
Canonical SMILES:
O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1cccc(c1)I
InChI:
InChI=1S/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-5-4-6-10(15)7-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey:
MPTBEGFNTNOLNZ-LLVKDONJSA-N

Cite this record

CBID:38965 http://www.chembase.cn/molecule-38965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-iodophenyl)propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-(3-iodophenyl)propanoic acid
Synonyms
Boc-D-Phe(3-I)-OH
(2S)-2-[(tert-Butoxycarbonyl)amino]-3-(3-iodophenyl)propanoic acid
3-Iodo-L-phenylalanine, N-BOC protected
CAS Number
478183-66-3
273221-75-3
MDL Number
MFCD03840394
PubChem SID
161002272
PubChem CID
46737391

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46737391 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1971009  H Acceptors
H Donor LogD (pH = 5.5) 1.218641 
LogD (pH = 7.4) 0.05270474  Log P 3.498657 
Molar Refractivity 83.3518 cm3 Polarizability 32.73249 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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