Home > Compound List > Compound details
201532-01-6 molecular structure
click picture or here to close

(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methyl-3-[(triphenylmethyl)sulfanyl]butanoic acid

ChemBase ID: 38921
Molecular Formular: C39H35NO4S
Molecular Mass: 613.7645
Monoisotopic Mass: 613.22867961
SMILES and InChIs

SMILES:
[C@@H](C(C)(SC(c1ccccc1)(c1ccccc1)c1ccccc1)C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(N[C@H](C(SC(c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C39H35NO4S/c1-38(2,45-39(27-16-6-3-7-17-27,28-18-8-4-9-19-28)29-20-10-5-11-21-29)35(36(41)42)40-37(43)44-26-34-32-24-14-12-22-30(32)31-23-13-15-25-33(31)34/h3-25,34-35H,26H2,1-2H3,(H,40,43)(H,41,42)/t35-/m0/s1
InChIKey:
XSGMGAINOILNJR-DHUJRADRSA-N

Cite this record

CBID:38921 http://www.chembase.cn/molecule-38921.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methyl-3-[(triphenylmethyl)sulfanyl]butanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methyl-3-[(triphenylmethyl)sulfanyl]butanoic acid
Synonyms
Fmoc-S-trityl-D-penicillamine
CAS Number
201532-01-6
MDL Number
MFCD00237389
PubChem SID
161002228
PubChem CID
45382190

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
041817 external link Add to cart Please log in.
Data Source Data ID
PubChem 45382190 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9461184  H Acceptors
H Donor LogD (pH = 5.5) 7.410726 
LogD (pH = 7.4) 5.782848  Log P 8.972003 
Molar Refractivity 181.1536 cm3 Polarizability 71.43499 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle