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86060-82-4 molecular structure
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(2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid

ChemBase ID: 132112
Molecular Formular: C29H30N2O6
Molecular Mass: 502.5583
Monoisotopic Mass: 502.21038669
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
O=C(OCc1ccccc1)NCCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C29H30N2O6/c32-27(33)26(16-8-9-17-30-28(34)36-18-20-10-2-1-3-11-20)31-29(35)37-19-25-23-14-6-4-12-21(23)22-13-5-7-15-24(22)25/h1-7,10-15,25-26H,8-9,16-19H2,(H,30,34)(H,31,35)(H,32,33)/t26-/m0/s1
InChIKey:
KRULQRVJXQQPQH-SANMLTNESA-N

Cite this record

CBID:132112 http://www.chembase.cn/molecule-132112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
IUPAC Traditional name
(2S)-6-{[(benzyloxy)carbonyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
Synonyms
Nα-Fmoc-Nε-Z-L-lysine
Fmoc-Lys(Z)-OH
Nα-Fmoc-Nε-Z-L-赖氨酸
CAS Number
86060-82-4
MDL Number
MFCD00065662
Beilstein Number
3578530
PubChem SID
24871166
162226389
PubChem CID
3013736

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3013736 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.64854  H Acceptors
H Donor LogD (pH = 5.5) 3.227517 
LogD (pH = 7.4) 1.7505487  Log P 5.0760274 
Molar Refractivity 137.5693 cm3 Polarizability 54.69445 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-120 °C expand Show data source
Optical Rotation
[α]20/D -10±2°, c = 2% in DMF expand Show data source
MSDS Link
Download expand Show data source
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
2-8°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C29H30N2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47577 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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