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35661-40-6 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-phenylpropanoic acid

ChemBase ID: 103269
Molecular Formular: C24H21NO4
Molecular Mass: 387.42784
Monoisotopic Mass: 387.14705816
SMILES and InChIs

SMILES:
OC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2c(cccc2)c2c1cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccccc1)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C24H21NO4/c26-23(27)22(14-16-8-2-1-3-9-16)25-24(28)29-15-21-19-12-6-4-10-17(19)18-11-5-7-13-20(18)21/h1-13,21-22H,14-15H2,(H,25,28)(H,26,27)/t22-/m0/s1
InChIKey:
SJVFAHZPLIXNDH-QFIPXVFZSA-N

Cite this record

CBID:103269 http://www.chembase.cn/molecule-103269.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-phenylpropanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-phenylpropanoic acid
Synonyms
Fmoc-L-phenylalanine
Fmoc-Phe-OH
N-Fmoc-L-phenylalanine
Fmoc-Phe-OH
N-(9-Fluorenylmethoxycarbonyl)-L-phenylalanine
N-α-FMOC-L-PHENYLALANINE
N-(9-芴甲氧羰基)-L-苯丙氨酸
Fmoc-L-苯丙氨酸
N-Fmoc-L-苯基丙氨酸
CAS Number
35661-40-6
EC Number
252-661-1
MDL Number
MFCD00037128
Beilstein Number
3597808
PubChem SID
162090570
24871242
24860536
PubChem CID
978331

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8483627  H Acceptors
H Donor LogD (pH = 5.5) 3.0461423 
LogD (pH = 7.4) 1.4621404  Log P 4.7016435 
Molar Refractivity 109.1961 cm3 Polarizability 43.600082 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
180-185°C expand Show data source
180-187 °C expand Show data source
180-187 °C(lit.) expand Show data source
Optical Rotation
[α]20/D -37°, c = 1 in DMF expand Show data source
[α]20/D -40±2°, c = 1% in DMF expand Show data source
-40 (c=1 in DMF) 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
Safety Statements
22-24/25 expand Show data source
TSCA Listed
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
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C24H21NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 338338 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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