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138775-22-1 molecular structure
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(2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-methylpentanoic acid

ChemBase ID: 152513
Molecular Formular: C22H25NO4
Molecular Mass: 367.4382
Monoisotopic Mass: 367.17835829
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](C(=O)O)N(C)C(=O)OCC1c2ccccc2c2c1cccc2
Canonical SMILES:
CC[C@@H]([C@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O)C
InChI:
InChI=1S/C22H25NO4/c1-4-14(2)20(21(24)25)23(3)22(26)27-13-19-17-11-7-5-9-15(17)16-10-6-8-12-18(16)19/h5-12,14,19-20H,4,13H2,1-3H3,(H,24,25)/t14-,20-/m0/s1
InChIKey:
IQIOLCJHRZWOLS-XOBRGWDASA-N

Cite this record

CBID:152513 http://www.chembase.cn/molecule-152513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-methylpentanoic acid
IUPAC Traditional name
(2S,3S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-methylpentanoic acid
Synonyms
Fmoc-N-methyl-L-isoleucine
Fmoc-N-Me-Ile-OH
Fmoc-N-甲基-L-异亮氨酸
CAS Number
138775-22-1
MDL Number
MFCD00153389
Beilstein Number
7548444
PubChem SID
24871192
162246658
PubChem CID
15433034

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
47596 external link Add to cart Please log in.
Data Source Data ID
PubChem 15433034 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9529855  H Acceptors
H Donor LogD (pH = 5.5) 3.0463884 
LogD (pH = 7.4) 1.4156446  Log P 4.601057 
Molar Refractivity 103.0704 cm3 Polarizability 41.36471 Å3
Polar Surface Area 66.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Optical Rotation
[α]20/D -59±2°, 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
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (sum of enantiomers, HPLC) expand Show data source
Empirical Formula (Hill Notation)
C22H25NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 47596 external link
Packaging
1 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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