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1126433-37-1 molecular structure
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9H-fluoren-9-ylmethyl N-[(2S)-1-(1H-1,2,3-benzotriazol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate

ChemBase ID: 64860
Molecular Formular: C26H24N4O3
Molecular Mass: 440.49376
Monoisotopic Mass: 440.18484065
SMILES and InChIs

SMILES:
[C@@H](C(=O)n1nnc2c1cccc2)(C(C)C)NC(=O)OCC1c2c(cccc2)c2c1cccc2
Canonical SMILES:
O=C(N[C@H](C(=O)n1nnc2c1cccc2)C(C)C)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C26H24N4O3/c1-16(2)24(25(31)30-23-14-8-7-13-22(23)28-29-30)27-26(32)33-15-21-19-11-5-3-9-17(19)18-10-4-6-12-20(18)21/h3-14,16,21,24H,15H2,1-2H3,(H,27,32)/t24-/m0/s1
InChIKey:
BXOWZCNNYZYNLS-DEOSSOPVSA-N

Cite this record

CBID:64860 http://www.chembase.cn/molecule-64860.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9H-fluoren-9-ylmethyl N-[(2S)-1-(1H-1,2,3-benzotriazol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
IUPAC Traditional name
9H-fluoren-9-ylmethyl N-[(2S)-1-(1,2,3-benzotriazol-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
Synonyms
Fmoc-Val-Bt
CAS Number
1126433-37-1
MDL Number
MFCD11850186
PubChem SID
162030599
PubChem CID
39846472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 39846472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.3411  H Acceptors
H Donor LogD (pH = 5.5) 4.777249 
LogD (pH = 7.4) 4.7772446  Log P 4.7772493 
Molar Refractivity 124.2574 cm3 Polarizability 50.300476 Å3
Polar Surface Area 86.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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