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109434-27-7 molecular structure
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4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate

ChemBase ID: 133868
Molecular Formular: C29H28N4O6
Molecular Mass: 528.55582
Monoisotopic Mass: 528.20088464
SMILES and InChIs

SMILES:
CC(C)(C)OC[C@@H](C(=O)On1c(=O)c2ccccc2nn1)NC(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)On1nnc2c(c1=O)cccc2)COC(C)(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C29H28N4O6/c1-29(2,3)38-17-25(27(35)39-33-26(34)22-14-8-9-15-24(22)31-32-33)30-28(36)37-16-23-20-12-6-4-10-18(20)19-11-5-7-13-21(19)23/h4-15,23,25H,16-17H2,1-3H3,(H,30,36)/t25-/m0/s1
InChIKey:
NCZXTUHFIKZNNH-VWLOTQADSA-N

Cite this record

CBID:133868 http://www.chembase.cn/molecule-133868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
IUPAC Traditional name
4-oxo-1,2,3-benzotriazin-3-yl (2S)-3-(tert-butoxy)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoate
Synonyms
Fmoc-O-tert-butyl-L-serine 3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-ylester
Fmoc-Ser(tBu)-ODhbt
CAS Number
109434-27-7
MDL Number
MFCD00133600
Beilstein Number
4283373
PubChem SID
162228145
24894352
PubChem CID
14189495

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 14189495 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.889089  H Acceptors
H Donor LogD (pH = 5.5) 5.8475347 
LogD (pH = 7.4) 5.847533  Log P 5.8475347 
Molar Refractivity 146.1311 cm3 Polarizability 55.68385 Å3
Polar Surface Area 118.89 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Impurities
~10% solvents expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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