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13798-75-9 molecular structure
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1-benzyl 2,5-dioxopyrrolidin-1-yl (3S)-3-{[(tert-butoxy)carbonyl]amino}butanedioate

ChemBase ID: 152349
Molecular Formular: C20H24N2O8
Molecular Mass: 420.41316
Monoisotopic Mass: 420.15326574
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O
Canonical SMILES:
O=C(C[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OC(C)(C)C)OCc1ccccc1
InChI:
InChI=1S/C20H24N2O8/c1-20(2,3)29-19(27)21-14(18(26)30-22-15(23)9-10-16(22)24)11-17(25)28-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3,(H,21,27)/t14-/m0/s1
InChIKey:
KEULITJLZYZYPU-AWEZNQCLSA-N

Cite this record

CBID:152349 http://www.chembase.cn/molecule-152349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl 2,5-dioxopyrrolidin-1-yl (3S)-3-{[(tert-butoxy)carbonyl]amino}butanedioate
IUPAC Traditional name
1-benzyl 2,5-dioxopyrrolidin-1-yl (3S)-3-[(tert-butoxycarbonyl)amino]butanedioate
Synonyms
Boc-L-aspartic acid 4-benzyl 1-(hydroxysuccinimide) ester
Boc-Asp(OBzl)-OSu
Boc-L-天冬氨酸-4-苄基-1-羟基琥珀酰亚胺酯
CAS Number
13798-75-9
MDL Number
MFCD00037912
Beilstein Number
3636009
PubChem SID
24849055
162246494
PubChem CID
13517798

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
15069 external link Add to cart Please log in.
Data Source Data ID
PubChem 13517798 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.005052  H Acceptors
H Donor LogD (pH = 5.5) 1.5115267 
LogD (pH = 7.4) 1.5115258  Log P 1.5115267 
Molar Refractivity 101.3412 cm3 Polarizability 40.271088 Å3
Polar Surface Area 128.31 Å2 Rotatable Bonds 11 
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 -31±1°, c = 0.6% in DMF 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)
C20H24N2O8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15069 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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