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71989-38-3 molecular structure
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(2S)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 103262
Molecular Formular: C28H29NO5
Molecular Mass: 459.53356
Monoisotopic Mass: 459.20457303
SMILES and InChIs

SMILES:
CC(C)(C)Oc1ccc(C[C@H](NC(=O)OCC2c3c(cccc3)c3c2cccc3)C(=O)O)cc1
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C28H29NO5/c1-28(2,3)34-19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
InChIKey:
JAUKCFULLJFBFN-VWLOTQADSA-N

Cite this record

CBID:103262 http://www.chembase.cn/molecule-103262.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Fmoc-Tyr(tBu)-OH
Fmoc-O-tert-butyl-L-tyrosine
Fmoc-Tyr(tBu)-OH
(2S)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Fmoc-Tyr(tBu)-OH
N-(9-Fluorenylmethoxycarbonyl)-O-tert-butyl-L-tyrosine
N-α-FMOC-O-t-BUTYL-L-TYROSINE
N-(9-芴甲氧羰基)-O-叔丁基-L-酪氨酸
Fmoc-O-叔丁基-L-酪氨酸
CAS Number
71989-38-3
EC Number
276-262-7
MDL Number
MFCD00037129
Beilstein Number
4216652
PubChem SID
24869541
162090569
24871223
PubChem CID
10895791

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5051215  H Acceptors
H Donor LogD (pH = 5.5) 3.6111815 
LogD (pH = 7.4) 2.2240822  Log P 5.597932 
Molar Refractivity 129.4649 cm3 Polarizability 51.636787 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
153 - 156°C expand Show data source
153-156 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -28°, c = 1 in DMF expand Show data source
[α]20/D -29±2°, c = 1% in DMF expand Show data source
Hydrophobicity(logP)
6.25 expand Show data source
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 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
≥98.0% (HPLC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C28H29NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47623 external link
Packaging
10, 25 g in glass bottle
Sigma Aldrich - 459348 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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