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143688-83-9 molecular structure
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(2R,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid

ChemBase ID: 74077
Molecular Formular: C21H23NO4
Molecular Mass: 353.41162
Monoisotopic Mass: 353.16270822
SMILES and InChIs

SMILES:
O(CC1c2c(cccc2)c2c1cccc2)C(=O)N[C@H]([C@@H](CC)C)C(=O)O
Canonical SMILES:
CC[C@H]([C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
InChI:
InChI=1S/C21H23NO4/c1-3-13(2)19(20(23)24)22-21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,3,12H2,1-2H3,(H,22,25)(H,23,24)/t13-,19-/m1/s1
InChIKey:
QXVFEIPAZSXRGM-BFUOFWGJSA-N

Cite this record

CBID:74077 http://www.chembase.cn/molecule-74077.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid
IUPAC Traditional name
(2R,3R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid
Synonyms
Fmoc-D-isoleucine
Fmoc-D-Ile-OH
N-(9-Fluorenylmethoxycarbonyl)-L-isoleucine
L-Isoleucine, FMOC protected
Fmoc-D-异亮氨酸
CAS Number
143688-83-9
71989-23-6
MDL Number
MFCD00080291
MFCD00037125
PubChem SID
24850261
162038996
PubChem CID
6992515

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6992515 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9078362  H Acceptors
H Donor LogD (pH = 5.5) 2.779238 
LogD (pH = 7.4) 1.1678559  Log P 4.377381 
Molar Refractivity 98.1737 cm3 Polarizability 39.52138 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
146-147°C expand Show data source
Storage Warning
Irritant 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
≥96.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C21H23NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 16905 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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