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349547-09-7 molecular structure
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(3R)-3-{[(benzyloxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

ChemBase ID: 152229
Molecular Formular: C27H26N2O6
Molecular Mass: 474.50514
Monoisotopic Mass: 474.17908656
SMILES and InChIs

SMILES:
c1ccc(cc1)COC(=O)N[C@H](CC(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
OC(=O)C[C@@H](NC(=O)OCc1ccccc1)CNC(=O)OCC1c2ccccc2c2c1cccc2
InChI:
InChI=1S/C27H26N2O6/c30-25(31)14-19(29-27(33)34-16-18-8-2-1-3-9-18)15-28-26(32)35-17-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,19,24H,14-17H2,(H,28,32)(H,29,33)(H,30,31)/t19-/m1/s1
InChIKey:
GNBVOVLCIBZKIQ-LJQANCHMSA-N

Cite this record

CBID:152229 http://www.chembase.cn/molecule-152229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(benzyloxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
IUPAC Traditional name
(3R)-3-{[(benzyloxy)carbonyl]amino}-4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
Synonyms
Z-β-Dbu(Fmoc)-OH
β-Z-γ-Fmoc-L-3,4-diaminobutyric acid
γ-Fmoc-β-Z-L-3,4-diaminobutyric acid
(R)-4-(Fmoc-amino)-3-(Z-amino)butyric acid
Z-β-Dab(Fmoc)-OH
β-Z-γ-Fmoc-L-3,4-二氨基丁酸
γ-Fmoc-β-Z-L-3,4-二氨基丁酸
(R)-4-(Fmoc-氨基)-3-(Z-氨基)丁酸
CAS Number
349547-09-7
MDL Number
MFCD03788647
PubChem SID
162246374
24852942
PubChem CID
16211561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
21622 external link Add to cart Please log in.
Data Source Data ID
PubChem 16211561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9301112  H Acceptors
H Donor LogD (pH = 5.5) 2.562274 
LogD (pH = 7.4) 0.9411851  Log P 4.13896 
Molar Refractivity 128.0826 cm3 Polarizability 51.01282 Å3
Polar Surface Area 113.96 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
178-181 °C expand Show data source
Optical Rotation
[α]/D +7.5±1°, c = 1 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
Purity
≥98.0% (HPLC) expand Show data source
Compostion
carbon content, 67.0-69.7% expand Show data source
Empirical Formula (Hill Notation)
C27H26N2O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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