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247113-86-6 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid

ChemBase ID: 39069
Molecular Formular: C25H20F3NO4
Molecular Mass: 455.4258096
Monoisotopic Mass: 455.13444279
SMILES and InChIs

SMILES:
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(F)(F)F
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)C(F)(F)F)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H20F3NO4/c26-25(27,28)16-11-9-15(10-12-16)13-22(23(30)31)29-24(32)33-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14H2,(H,29,32)(H,30,31)/t22-/m0/s1
InChIKey:
YMEGJWTUWMVZPD-QFIPXVFZSA-N

Cite this record

CBID:39069 http://www.chembase.cn/molecule-39069.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-[4-(trifluoromethyl)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[4-(trifluoromethyl)phenyl]propanoic acid
Synonyms
Fmoc-4-(trifluoromethyl)-L-phenylalanine
Fmoc-Phe(4-CF3)-OH
Fmoc-4-(trifluoromethyl)-L-phenylalanine
4-(Trifluoromethyl)-D-phenylalanine, N-FMOC protected
Fmoc-4-(三氟甲基)-L-苯丙氨酸
CAS Number
247113-86-6
238742-88-6
MDL Number
MFCD00797582
MFCD00797581
PubChem SID
161002376
24871496
PubChem CID
7021069

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7021069 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0135717  H Acceptors
H Donor LogD (pH = 5.5) 4.083036 
LogD (pH = 7.4) 2.4282565  Log P 5.579492 
Molar Refractivity 115.1698 cm3 Polarizability 44.564495 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127-130 °C expand Show data source
Optical Rotation
[α]/D -37±2°, c = 1 in DMF expand Show data source
Storage Warning
IRRITANT expand Show data source
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
≥97% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C25H20F3NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47835 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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