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1072840-99-3 molecular structure
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9H-fluoren-9-ylmethyl N-[(2S)-1-(1H-1,2,3-benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate

ChemBase ID: 64970
Molecular Formular: C27H26N4O3
Molecular Mass: 454.52034
Monoisotopic Mass: 454.20049071
SMILES and InChIs

SMILES:
O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H](C(=O)n1nnc2c1cccc2)CC(C)C
Canonical SMILES:
CC(C[C@@H](C(=O)n1nnc2c1cccc2)NC(=O)OCC1c2ccccc2c2c1cccc2)C
InChI:
InChI=1S/C27H26N4O3/c1-17(2)15-24(26(32)31-25-14-8-7-13-23(25)29-30-31)28-27(33)34-16-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-14,17,22,24H,15-16H2,1-2H3,(H,28,33)/t24-/m0/s1
InChIKey:
ZWFTXRDNFPCOSI-DEOSSOPVSA-N

Cite this record

CBID:64970 http://www.chembase.cn/molecule-64970.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)-4-methyl-1-oxopentan-2-yl]carbamate
IUPAC Traditional name
9H-fluoren-9-ylmethyl N-[(2S)-1-(1,2,3-benzotriazol-1-yl)-4-methyl-1-oxopentan-2-yl]carbamate
Synonyms
Fmoc-Leu-Bt
CAS Number
1072840-99-3
MDL Number
MFCD12912215
PubChem SID
162030709
PubChem CID
24799004

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070301 external link Add to cart Please log in.
Data Source Data ID
PubChem 24799004 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.512842  H Acceptors
H Donor LogD (pH = 5.5) 5.143864 
LogD (pH = 7.4) 5.143861  Log P 5.143864 
Molar Refractivity 128.9354 cm3 Polarizability 52.145805 Å3
Polar Surface Area 86.11 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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

INTERNET

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