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112883-43-9 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid

ChemBase ID: 38647
Molecular Formular: C28H23NO4
Molecular Mass: 437.48652
Monoisotopic Mass: 437.16270822
SMILES and InChIs

SMILES:
c1ccc2c(c1)cc(cc2)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc2c(c1)cccc2)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C28H23NO4/c30-27(31)26(16-18-13-14-19-7-1-2-8-20(19)15-18)29-28(32)33-17-25-23-11-5-3-9-21(23)22-10-4-6-12-24(22)25/h1-15,25-26H,16-17H2,(H,29,32)(H,30,31)/t26-/m0/s1
InChIKey:
JYUTZJVERLGMQZ-SANMLTNESA-N

Cite this record

CBID:38647 http://www.chembase.cn/molecule-38647.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-(naphthalen-2-yl)propanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(naphthalen-2-yl)propanoic acid
Synonyms
3-Naphth-2-yl-D-alanine, N-FMOC protected
Fmoc-3-(2-Naphthyl)-L-alanine
Fmoc-beta-(2-naphthyl)-L-alanine
Fmoc-3-(2-naphthyl)-L-alanine
Fmoc-2-Nal-OH
Fmoc-2-Nal-OH
N-Fmoc-3-(2-naphthyl)-L-alanine
Fmoc-3-(2-萘基)-L-丙氨酸
N-Fmoc-3-(2-萘基)-L-丙氨酸
CAS Number
112883-43-9
138774-94-4
MDL Number
MFCD00077044
MFCD00144886
Beilstein Number
7668973
PubChem SID
161001954
24871409
PubChem CID
2734452

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9663863  H Acceptors
H Donor LogD (pH = 5.5) 4.1493406 
LogD (pH = 7.4) 2.5130887  Log P 5.69112 
Molar Refractivity 125.6463 cm3 Polarizability 51.152767 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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
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
95% expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C28H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47772 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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