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132684-59-4 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-phenylbutanoic acid

ChemBase ID: 39103
Molecular Formular: C25H23NO4
Molecular Mass: 401.45442
Monoisotopic Mass: 401.16270822
SMILES and InChIs

SMILES:
c1cccc(c1)CC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)O)CCc1ccccc1)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H23NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKey:
CIHPCIUGLIZADU-QHCPKHFHSA-N

Cite this record

CBID:39103 http://www.chembase.cn/molecule-39103.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}-4-phenylbutanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-phenylbutanoic acid
Synonyms
L-Homophenylalanine, N-FMOC protected
Fmoc-Homophe-OH
N-Fmoc-L-homophenylalanine
Fmoc-Homophe-OH
(S)-2-(Fmoc-amino)-4-phenylbutyric acid
Fmoc-L-homophenylalanine
Fmoc-L-homophenylalanine
N-Fmoc-L-高苯基丙氨酸
Fmoc-L-高苯丙氨酸
(S)-2-(芴甲氧羰基氨基)-4-苯基丁酸
CAS Number
132684-59-4
MDL Number
MFCD00077046
Beilstein Number
4847669
PubChem SID
24870984
161002410
PubChem CID
2761467

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9000802  H Acceptors
H Donor LogD (pH = 5.5) 3.540594 
LogD (pH = 7.4) 1.9326622  Log P 5.146212 
Molar Refractivity 113.7971 cm3 Polarizability 45.444862 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% expand Show data source
95% expand Show data source
Empirical Formula (Hill Notation)
C25H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47430 external link
Packaging
1, 5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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