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71989-23-6 molecular structure
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(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid

ChemBase ID: 103266
Molecular Formular: C21H23NO4
Molecular Mass: 353.41162
Monoisotopic Mass: 353.16270822
SMILES and InChIs

SMILES:
CCC(C)[C@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O
Canonical SMILES:
CCC([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-/m0/s1
InChIKey:
QXVFEIPAZSXRGM-YFKXAPIDSA-N

Cite this record

CBID:103266 http://www.chembase.cn/molecule-103266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid
IUPAC Traditional name
(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-methylpentanoic acid
Synonyms
Fmoc-Ile-OH
N-(9-Fluorenylmethoxycarbonyl)-L-isoleucine
N-α-FMOC-L-ISOLEUCINE
CAS Number
71989-23-6
EC Number
276-255-9
PubChem SID
162090656
PubChem CID
13585938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02151145 external link Add to cart Please log in.
Data Source Data ID
PubChem 13585938 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

Safety Information Product Information Bioassay(PubChem)
Storage Condition
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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