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62129-44-6 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-iodophenyl)propanoic acid

ChemBase ID: 38989
Molecular Formular: C14H18INO4
Molecular Mass: 391.20149
Monoisotopic Mass: 391.02805606
SMILES and InChIs

SMILES:
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)I
Canonical SMILES:
OC(=O)[C@H](Cc1ccc(cc1)I)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18INO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
InChIKey:
JZLZDBGQWRBTHN-NSHDSACASA-N

Cite this record

CBID:38989 http://www.chembase.cn/molecule-38989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-iodophenyl)propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-iodophenyl)propanoic acid
Synonyms
4-Iodo-L-phenylalanine, N-BOC protected
Boc-4-iodo-L-phenylalanine
Boc-4-iodo-L-phenylalanine
Boc-Phe(4-I)-OH
Boc-Phe(4-I)-OH
N-Boc-4-iodo-L-phenylalanine
L-N-(tert-Butoxycarbonyl)-4-iodophenylalanine
Boc-4-碘-L-苯丙氨酸
N-Boc-4-碘-L-苯基丙氨酸
CAS Number
62129-44-6
MDL Number
MFCD00037119
Beilstein Number
4503851
PubChem SID
161002296
24849344
PubChem CID
2755956

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2149887  H Acceptors
H Donor LogD (pH = 5.5) 1.2354555 
LogD (pH = 7.4) 0.055887543  Log P 3.498657 
Molar Refractivity 83.3518 cm3 Polarizability 32.732452 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~150 °C (dec.) expand Show data source
150(dec.)°C expand Show data source
150°C dec. expand Show data source
Optical Rotation
[α]20/D +22.5±3°, c = 1% in ethyl acetate expand Show data source
+22.5 (c=1 in ethyl acetate) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive/Keep Cold expand Show data source
Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (TLC) expand Show data source
95% expand Show data source
98% expand Show data source
Linear Formula
(CH3)3COCONHCH(COOH)CH2C6H4I expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15346 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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