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132684-60-7 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-dimethylbutanoic acid

ChemBase ID: 38700
Molecular Formular: C21H23NO4
Molecular Mass: 353.41162
Monoisotopic Mass: 353.16270822
SMILES and InChIs

SMILES:
C([C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C)(C)C
Canonical SMILES:
O=C(N[C@@H](C(C)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C21H23NO4/c1-21(2,3)18(19(23)24)22-20(25)26-12-17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h4-11,17-18H,12H2,1-3H3,(H,22,25)(H,23,24)/t18-/m1/s1
InChIKey:
VZOHGJIGTNUNNC-GOSISDBHSA-N

Cite this record

CBID:38700 http://www.chembase.cn/molecule-38700.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
Synonyms
Fmoc-Tle-OH
Fmoc-L-tert-leucine
Fmoc-tBu-Gly-OH
Fmoc-L-alpha-t-butylglycine
Fmoc-L-叔亮氨酸
CAS Number
132684-60-7
MDL Number
MFCD00065649
Beilstein Number
6662856
PubChem SID
161002007
24871101
PubChem CID
978350

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 978350 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9041412  H Acceptors
H Donor LogD (pH = 5.5) 2.7091093 
LogD (pH = 7.4) 1.0993663  Log P 4.310813 
Molar Refractivity 97.9708 cm3 Polarizability 39.52138 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
124-127 °C 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
≥98.0% expand Show data source
Empirical Formula (Hill Notation)
C21H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47524 external link
Packaging
1 g in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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