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77128-73-5 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid

ChemBase ID: 39553
Molecular Formular: C25H23NO4
Molecular Mass: 401.45442
Monoisotopic Mass: 401.16270822
SMILES and InChIs

SMILES:
c1(ccccc1)C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
Canonical SMILES:
OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)Cc1ccccc1
InChI:
InChI=1S/C25H23NO4/c1-26(23(24(27)28)15-17-9-3-2-4-10-17)25(29)30-16-22-20-13-7-5-11-18(20)19-12-6-8-14-21(19)22/h2-14,22-23H,15-16H2,1H3,(H,27,28)/t23-/m0/s1
InChIKey:
GBROUWPNYVBLFO-QHCPKHFHSA-N

Cite this record

CBID:39553 http://www.chembase.cn/molecule-39553.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](methyl)amino}-3-phenylpropanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
Synonyms
Fmoc-Nalpha-methyl-L-phenylalanine
Fmoc-N-methyl-L-phenylalanine
Fmoc-N-Me-Phe-OH
Fmoc-N-甲基-L-苯基丙氨酸
CAS Number
77128-73-5
MDL Number
MFCD00151938
Beilstein Number
4768138
PubChem SID
161002860
24871196
PubChem CID
978356

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 978356 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8904455  H Acceptors
H Donor LogD (pH = 5.5) 3.3104136 
LogD (pH = 7.4) 1.7068182  Log P 4.9253197 
Molar Refractivity 114.0928 cm3 Polarizability 45.444576 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D -55.0±3°, c = 1% in DMF 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
≥99.0% (sum of enantiomers, HPLC) expand Show data source
Empirical Formula (Hill Notation)
C25H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47598 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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