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50715-50-9 molecular structure
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1-tert-butyl 2,5-dioxopyrrolidin-1-yl (3S)-3-{[(tert-butoxy)carbonyl]amino}butanedioate

ChemBase ID: 131088
Molecular Formular: C17H26N2O8
Molecular Mass: 386.39694
Monoisotopic Mass: 386.1689158
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)C[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)C[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C17H26N2O8/c1-16(2,3)25-13(22)9-10(18-15(24)26-17(4,5)6)14(23)27-19-11(20)7-8-12(19)21/h10H,7-9H2,1-6H3,(H,18,24)/t10-/m0/s1
InChIKey:
PIITZDSTZQZNQH-JTQLQIEISA-N

Cite this record

CBID:131088 http://www.chembase.cn/molecule-131088.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 2,5-dioxopyrrolidin-1-yl (3S)-3-{[(tert-butoxy)carbonyl]amino}butanedioate
IUPAC Traditional name
1-tert-butyl 2,5-dioxopyrrolidin-1-yl (3S)-3-[(tert-butoxycarbonyl)amino]butanedioate
Synonyms
Boc-L-aspartic acid 4-(tert-butyl) 1-(hydroxysuccinimide) ester
Boc-Asp(OtBu)-O-(NHS)
Boc-L-aspartic acid 4-tert-butyl 1-(hydroxysuccinimide) ester
Boc-Asp(OtBu)-OSu
Boc-L-天冬氨酸-4-叔丁基-1-羟基琥珀酰亚胺酯
CAS Number
50715-50-9
72671-27-3
MDL Number
MFCD00063389
Beilstein Number
5361818
PubChem SID
162225366
24891596
24849057
PubChem CID
13178396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13178396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.058174  H Acceptors
H Donor LogD (pH = 5.5) 0.84101325 
LogD (pH = 7.4) 0.8410124  Log P 0.84101325 
Molar Refractivity 90.5342 cm3 Polarizability 36.27459 Å3
Polar Surface Area 128.31 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
98-102 °C expand Show data source
Optical Rotation
[α]20/D -27±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
≥98.0% (C/N) expand Show data source
Empirical Formula (Hill Notation)
C17H26N2O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15072 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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