Home > Compound List > Compound details
215302-77-5 molecular structure
click picture or here to close

(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]propanoic acid

ChemBase ID: 38975
Molecular Formular: C30H32N2O6
Molecular Mass: 516.58488
Monoisotopic Mass: 516.22603675
SMILES and InChIs

SMILES:
c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CNC(=O)OCC1c2c(c3c1cccc3)cccc2
Canonical SMILES:
O=C(NCc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C30H32N2O6/c1-30(2,3)38-29(36)32-26(27(33)34)16-19-12-14-20(15-13-19)17-31-28(35)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m0/s1
InChIKey:
LGZKNNBERXWTJP-SANMLTNESA-N

Cite this record

CBID:38975 http://www.chembase.cn/molecule-38975.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]propanoic acid
IUPAC Traditional name
(2S)-2-[(tert-butoxycarbonyl)amino]-3-[4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]propanoic acid
Synonyms
4-{[(9H-Fluoren-9-ylmethoxycarbonyl)amino]methyl}-D-phenylalanine, N-BOC protected
Boc-4-(Fmoc-aminomethyl)-L-phenylalanine
CAS Number
215302-77-5
170157-61-6
MDL Number
MFCD01317029
MFCD02094577
PubChem SID
161002282
PubChem CID
2761480

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761480 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9899168  H Acceptors
H Donor LogD (pH = 5.5) 3.8003442 
LogD (pH = 7.4) 2.154684  Log P 5.3195095 
Molar Refractivity 142.5425 cm3 Polarizability 56.53458 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
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