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141892-41-3 molecular structure
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(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid

ChemBase ID: 288290
Molecular Formular: C26H25NO5S
Molecular Mass: 463.5454
Monoisotopic Mass: 463.14534391
SMILES and InChIs

SMILES:
O=C(O)[C@H](CSCc1ccc(OC)cc1)NC(=O)OCC1c2ccccc2c2ccccc12
Canonical SMILES:
COc1ccc(cc1)CSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C26H25NO5S/c1-31-18-12-10-17(11-13-18)15-33-16-24(25(28)29)27-26(30)32-14-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-13,23-24H,14-16H2,1H3,(H,27,30)(H,28,29)/t24-/m0/s1
InChIKey:
IWZGYHFOLFRYPK-DEOSSOPVSA-N

Cite this record

CBID:288290 http://www.chembase.cn/molecule-288290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid
IUPAC Traditional name
(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanoic acid
Synonyms
Fmoc-Cys(PMeOBzl)-OH
CAS Number
141892-41-3
MDL Number
MFCD00065635
PubChem SID
180673821
PubChem CID
11236605

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD18288 Please log in.
Data Source Data ID
PubChem 11236605 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6144462  H Acceptors
H Donor LogD (pH = 5.5) 3.062482 
LogD (pH = 7.4) 1.6059583  Log P 4.943902 
Molar Refractivity 128.0794 cm3 Polarizability 51.01107 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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