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133373-24-7 molecular structure
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(2S)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid

ChemBase ID: 39567
Molecular Formular: C29H31NO5
Molecular Mass: 473.56014
Monoisotopic Mass: 473.2202231
SMILES and InChIs

SMILES:
c1(ccc(cc1)OC(C)(C)C)C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Canonical SMILES:
O=C(N([C@H](C(=O)O)Cc1ccc(cc1)OC(C)(C)C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C29H31NO5/c1-29(2,3)35-20-15-13-19(14-16-20)17-26(27(31)32)30(4)28(33)34-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25-26H,17-18H2,1-4H3,(H,31,32)/t26-/m0/s1
InChIKey:
WTLSDEYZKFJXFT-SANMLTNESA-N

Cite this record

CBID:39567 http://www.chembase.cn/molecule-39567.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](methyl)amino}propanoic acid
IUPAC Traditional name
(2S)-3-[4-(tert-butoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
Synonyms
Fmoc-Nalpha-methyl-O-t-butyl-L-tyrosine
CAS Number
133373-24-7
MDL Number
MFCD02684471
PubChem SID
161002874
PubChem CID
15693127

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
042485 external link Add to cart Please log in.
Data Source Data ID
PubChem 15693127 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5502422  H Acceptors
H Donor LogD (pH = 5.5) 3.8782847 
LogD (pH = 7.4) 2.4618447  Log P 5.821608 
Molar Refractivity 134.3616 cm3 Polarizability 53.480583 Å3
Polar Surface Area 76.07 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT 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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