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204260-38-8 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid

ChemBase ID: 39085
Molecular Formular: C25H23NO4
Molecular Mass: 401.45442
Monoisotopic Mass: 401.16270822
SMILES and InChIs

SMILES:
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H23NO4/c1-16-10-12-17(13-11-16)14-23(24(27)28)26-25(29)30-15-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-13,22-23H,14-15H2,1H3,(H,26,29)(H,27,28)/t23-/m0/s1
InChIKey:
UXLHLZHGQPDMJQ-QHCPKHFHSA-N

Cite this record

CBID:39085 http://www.chembase.cn/molecule-39085.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-(4-methylphenyl)propanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methylphenyl)propanoic acid
Synonyms
4-Methyl-D-phenylalanine, N-FMOC protected
Fmoc-4-methyl-L-phenylalanine
Fmoc-Phe(4-Me)-OH
Fmoc-4-methyl-L-phenylalanine
Fmoc-Phe(4-Me)-OH
N-Fmoc-4-methyl-L-phenylalanine
Fmoc-L-4-甲基苯丙氨酸
N-Fmoc-4-甲基-L-苯基丙氨酸
CAS Number
204260-38-8
199006-54-7
MDL Number
MFCD00270196
MFCD00270197
Beilstein Number
8799411
PubChem SID
24871477
161002392
PubChem CID
7129826

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9113376  H Acceptors
H Donor LogD (pH = 5.5) 3.6202958 
LogD (pH = 7.4) 2.0073678  Log P 5.215065 
Molar Refractivity 114.2373 cm3 Polarizability 45.36575 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
Empirical Formula (Hill Notation)
C25H23NO4 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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