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3392-09-4 molecular structure
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2,5-dioxopyrrolidin-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate

ChemBase ID: 152601
Molecular Formular: C15H24N2O6
Molecular Mass: 328.36086
Monoisotopic Mass: 328.1634365
SMILES and InChIs

SMILES:
CC(C)C[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C
Canonical SMILES:
CC(C[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)C
InChI:
InChI=1S/C15H24N2O6/c1-9(2)8-10(16-14(21)22-15(3,4)5)13(20)23-17-11(18)6-7-12(17)19/h9-10H,6-8H2,1-5H3,(H,16,21)/t10-/m0/s1
InChIKey:
WXRGJQZMGGGTSS-JTQLQIEISA-N

Cite this record

CBID:152601 http://www.chembase.cn/molecule-152601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl (2S)-2-[(tert-butoxycarbonyl)amino]-4-methylpentanoate
Synonyms
N-(tert-Butoxycarbonyl)-L-leucine N-hydroxysuccinimide ester
Boc-L-leucine hydroxysuccinimide ester
Boc-Leu-OSu
Boc-Leu-OSu
N-(叔丁氧羰基)-L-亮氨酸 N-羟基琥珀酰亚胺酯
Boc-L-亮氨酸羟基琥珀酰亚胺酯
CAS Number
3392-09-4
EC Number
222-232-3
MDL Number
MFCD00037913
Beilstein Number
4538026
PubChem SID
24849452
162246746
PubChem CID
11023929

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11023929 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 79.5977 cm3 Polarizability 31.732225 Å3
Polar Surface Area 102.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 13.255446 
H Acceptors H Donor
LogD (pH = 5.5) 1.5370816  LogD (pH = 7.4) 1.5370811 
Log P 1.5370816 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
110-113 °C(lit.) expand Show data source
111-113 °C expand Show data source
Optical Rotation
[α]20/D -43.5±1°, c = 1% 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
≥99.0% (TLC) expand Show data source
95+% expand Show data source
Empirical Formula (Hill Notation)
C15H24N2O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15454 external link
Other Notes
Used for the quantative determination of D- and L-amino acids1
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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