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138775-05-0 molecular structure
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(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid

ChemBase ID: 39543
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-/m1/s1
InChIKey:
GBROUWPNYVBLFO-HSZRJFAPSA-N

Cite this record

CBID:39543 http://www.chembase.cn/molecule-39543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
IUPAC Traditional name
(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
Synonyms
Fmoc-N-methyl-D-phenylalanine
Fmoc-N-Me-D-Phe-OH
Fmoc-Nalpha-methyl-D-phenylalanine
N-芴甲氧羰酰基-N-甲基-D-苯丙氨酸
CAS Number
138775-05-0
MDL Number
MFCD00153392
Beilstein Number
8441627
PubChem SID
161002850
24845276
PubChem CID
978357

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 978357 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

Safety Information Product Information Bioassay(PubChem)
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% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C25H23NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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