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47375-34-8 molecular structure
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(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-(tert-butoxy)phenyl]propanoic acid

ChemBase ID: 69348
Molecular Formular: C18H27NO5
Molecular Mass: 337.41068
Monoisotopic Mass: 337.18892297
SMILES and InChIs

SMILES:
C(=O)([C@H](Cc1ccc(cc1)OC(C)(C)C)NC(=O)OC(C)(C)C)O
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C
InChI:
InChI=1S/C18H27NO5/c1-17(2,3)23-13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)24-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1
InChIKey:
ZEQLLMOXFVKKCN-AWEZNQCLSA-N

Cite this record

CBID:69348 http://www.chembase.cn/molecule-69348.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-(tert-butoxy)phenyl]propanoic acid
IUPAC Traditional name
(2S)-3-[4-(tert-butoxy)phenyl]-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
Boc-Tyr(tBu)-OH
Boc-O-tert-butyl-L-tyrosine
Boc-Tyr(tBu)-OH
Boc-O-叔丁基-L-酪氨酸
CAS Number
47375-34-8
MDL Number
MFCD00065598
Beilstein Number
4327336
PubChem SID
162035074
24849429
PubChem CID
7017901

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7017901 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5578377  H Acceptors
H Donor LogD (pH = 5.5) 1.529995 
LogD (pH = 7.4) 0.10870845  Log P 3.4660008 
Molar Refractivity 90.2581 cm3 Polarizability 35.539787 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
113-118 °C expand Show data source
Optical Rotation
[α]20/D -15.0±1.0°, c = 1% in DMF expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Purity
≥99.0% (sum of enantiomers, TLC) expand Show data source
95+% expand Show data source
Linear Formula
(CH3)3COC6H4CH2CH(COOH)NHCOOC(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15434 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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