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252049-18-6 molecular structure
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(2S)-3-(benzylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38910
Molecular Formular: C25H23NO4S
Molecular Mass: 433.51942
Monoisotopic Mass: 433.13477922
SMILES and InChIs

SMILES:
C([C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)SCc1ccccc1
Canonical SMILES:
O=C(N[C@@H](C(=O)O)CSCc1ccccc1)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C25H23NO4S/c27-24(28)23(16-31-15-17-8-2-1-3-9-17)26-25(29)30-14-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m1/s1
InChIKey:
AKXYVGAAQGLAMD-HSZRJFAPSA-N

Cite this record

CBID:38910 http://www.chembase.cn/molecule-38910.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(benzylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-(benzylsulfanyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
Fmoc-S-benzyl-D-cysteine
Fmoc-D-Cys(Bzl)-OH
Fmoc-S-benzyl-D-cysteine
Fmoc-S-苄基-D-半胱氨酸
CAS Number
252049-18-6
MDL Number
MFCD02259496
PubChem SID
24851195
161002217
PubChem CID
13585939

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13585939 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8334975  H Acceptors
H Donor LogD (pH = 5.5) 3.4317238 
LogD (pH = 7.4) 1.8548951  Log P 5.1015735 
Molar Refractivity 121.6162 cm3 Polarizability 48.502308 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
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)
C25H23NO4S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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