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270065-71-9 molecular structure
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(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-iodophenyl)butanoic acid

ChemBase ID: 39350
Molecular Formular: C15H20INO4
Molecular Mass: 405.22807
Monoisotopic Mass: 405.04370613
SMILES and InChIs

SMILES:
c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)I
Canonical SMILES:
OC(=O)C[C@H](Cc1ccc(cc1)I)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H20INO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
InChIKey:
QEKSTALXWONXOD-LBPRGKRZSA-N

Cite this record

CBID:39350 http://www.chembase.cn/molecule-39350.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(4-iodophenyl)butanoic acid
IUPAC Traditional name
(3S)-3-[(tert-butoxycarbonyl)amino]-4-(4-iodophenyl)butanoic acid
Synonyms
Boc-(S)-3-amino-4-(4-iodophenyl)-butyric acid
(S)-3-(Boc-amino)-4-(4-iodophenyl)butyric acid
Boc-4-iodo-L-β-homophenylalanine
(S)-Boc-4-iodo-β-Homophe-OH
(S)-3-(Boc-氨基)-4-(4-碘苯基)丁酸
Boc-4-碘-L-β-高苯丙氨酸
CAS Number
270065-71-9
MDL Number
MFCD01861061
PubChem SID
161002657
24888576
PubChem CID
2761655

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761655 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7586176  H Acceptors
H Donor LogD (pH = 5.5) 1.8413084 
LogD (pH = 7.4) 0.3025812  Log P 3.5834804 
Molar Refractivity 87.9761 cm3 Polarizability 34.542194 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT 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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H20INO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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