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3392-08-3 molecular structure
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2,5-dioxopyrrolidin-1-yl (2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate

ChemBase ID: 152807
Molecular Formular: C15H24N2O6
Molecular Mass: 328.36086
Monoisotopic Mass: 328.1634365
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C15H24N2O6/c1-6-9(2)12(16-14(21)22-15(3,4)5)13(20)23-17-10(18)7-8-11(17)19/h9,12H,6-8H2,1-5H3,(H,16,21)/t9-,12-/m0/s1
InChIKey:
FATJLEZSGFVHQA-CABZTGNLSA-N

Cite this record

CBID:152807 http://www.chembase.cn/molecule-152807.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl (2S,3S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylpentanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl (2S,3S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanoate
Synonyms
Boc-L-isoleucine hydroxysuccinimide ester
Boc-Ile-OSu
Boc-L-异亮氨酸羟基琥珀酰亚胺酯
CAS Number
3392-08-3
EC Number
222-231-8
MDL Number
MFCD00022585
Beilstein Number
1552969
PubChem SID
24849440
162246950
PubChem CID
333451

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15442 external link Add to cart Please log in.
Data Source Data ID
PubChem 333451 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.238593  H Acceptors
H Donor LogD (pH = 5.5) 1.6150353 
LogD (pH = 7.4) 1.6150348  Log P 1.6150353 
Molar Refractivity 79.5207 cm3 Polarizability 31.732225 Å3
Polar Surface Area 102.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103-108 °C expand Show data source
Optical Rotation
[α]20/D -27±2°, c = 2% in dioxane 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
-20°C expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C15H24N2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15442 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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