Home > Compound List > Compound details
204715-91-3 molecular structure
click picture or here to close

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

ChemBase ID: 39065
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)OCC1c2c(c3c1cccc3)cccc2)CNC(=O)OC(C)(C)C
Canonical SMILES:
O=C(N[C@H](C(=O)O)Cc1ccc(cc1)CNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C30H32N2O6/c1-30(2,3)38-28(35)31-17-20-14-12-19(13-15-20)16-26(27(33)34)32-29(36)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:
QSPDPKLGXGMDAY-SANMLTNESA-N

Cite this record

CBID:39065 http://www.chembase.cn/molecule-39065.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[4-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-(4-{[(tert-butoxycarbonyl)amino]methyl}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
Synonyms
(2S)-3-[4-({[(tert-butoxy)carbonyl]amino}methyl)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
(2R)-3-(4-{[(tert-Butoxycarbonyl)amino]methyl}phenyl)-2-{[(9H-fluoren-9-yl)methoxycarbonyl]amino}propanoic acid
4-{[(tert-Butoxycarbonyl)amino]methyl}-D-phenylalanine, N-FMOC protected
Fmoc-4-(Boc-aminomethyl)-L-phenylalanine
CAS Number
204715-91-3
268731-06-2
MDL Number
MFCD02094578
MFCD01317015
PubChem SID
161002372
PubChem CID
2761481

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761481 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8194387  H Acceptors
H Donor LogD (pH = 5.5) 3.636086 
LogD (pH = 7.4) 2.0661616  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 Product 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
Purity
>95% 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