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117666-97-4 molecular structure
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(2R)-3-(4-benzoylphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 39073
Molecular Formular: C31H25NO5
Molecular Mass: 491.5339
Monoisotopic Mass: 491.17327291
SMILES and InChIs

SMILES:
c1cccc(c1)C(=O)c1ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C31H25NO5/c33-29(21-8-2-1-3-9-21)22-16-14-20(15-17-22)18-28(30(34)35)32-31(36)37-19-27-25-12-6-4-10-23(25)24-11-5-7-13-26(24)27/h1-17,27-28H,18-19H2,(H,32,36)(H,34,35)/t28-/m1/s1
InChIKey:
SYOBJKCXNRQOGA-MUUNZHRXSA-N

Cite this record

CBID:39073 http://www.chembase.cn/molecule-39073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-(4-benzoylphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2R)-3-(4-benzoylphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Fmoc-4-benzoyl-D-phenylalanine
Fmoc-D-Bpa-OH
Fmoc-4-benzoyl-D-phenylalanine
Fmoc-4-苯甲酰基-D-苯丙氨酸
CAS Number
117666-97-4
MDL Number
MFCD00237666
PubChem SID
161002380
24846405
PubChem CID
14233361

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14233361 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4543328  H Acceptors
H Donor LogD (pH = 5.5) 4.125464 
LogD (pH = 7.4) 2.7724683  Log P 6.1609964 
Molar Refractivity 139.7716 cm3 Polarizability 55.25255 Å3
Polar Surface Area 92.7 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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)
C31H25NO5 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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