Home > Compound List > Compound details
270065-81-1 molecular structure
click picture or here to close

(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[4-(trifluoromethyl)phenyl]butanoic acid

ChemBase ID: 38630
Molecular Formular: C26H22F3NO4
Molecular Mass: 469.4523896
Monoisotopic Mass: 469.15009285
SMILES and InChIs

SMILES:
c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(F)(F)F
Canonical SMILES:
OC(=O)C[C@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C26H22F3NO4/c27-26(28,29)17-11-9-16(10-12-17)13-18(14-24(31)32)30-25(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,18,23H,13-15H2,(H,30,33)(H,31,32)/t18-/m0/s1
InChIKey:
LHOASNXTOYNEHC-SFHVURJKSA-N

Cite this record

CBID:38630 http://www.chembase.cn/molecule-38630.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[4-(trifluoromethyl)phenyl]butanoic acid
IUPAC Traditional name
(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-[4-(trifluoromethyl)phenyl]butanoic acid
Synonyms
Fmoc-(S)-3-amino-4-(4-trifluoromethylphenyl)-butyric acid
CAS Number
270065-81-1
MDL Number
MFCD01861071
PubChem SID
161001937
PubChem CID
2761668

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
041519 external link Add to cart Please log in.
Data Source Data ID
PubChem 2761668 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.4368086  H Acceptors
H Donor LogD (pH = 5.5) 4.5665927 
LogD (pH = 7.4) 2.8049579  Log P 5.664315 
Molar Refractivity 119.7941 cm3 Polarizability 46.395267 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
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