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3674-18-8 molecular structure
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2,5-dioxopyrrolidin-1-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate

ChemBase ID: 130904
Molecular Formular: C18H22N2O6
Molecular Mass: 362.37708
Monoisotopic Mass: 362.14778643
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)ON1C(=O)CCC1=O
Canonical SMILES:
O=C([C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)ON1C(=O)CCC1=O
InChI:
InChI=1S/C18H22N2O6/c1-18(2,3)25-17(24)19-13(11-12-7-5-4-6-8-12)16(23)26-20-14(21)9-10-15(20)22/h4-8,13H,9-11H2,1-3H3,(H,19,24)/t13-/m1/s1
InChIKey:
NHUCANAMPJGMQL-CYBMUJFWSA-N

Cite this record

CBID:130904 http://www.chembase.cn/molecule-130904.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dioxopyrrolidin-1-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate
Synonyms
Boc-D-phenylalanine N-hydroxysuccinimide ester
Boc-D-Phe-OSu
Boc-D-苯丙氨酸 N-羟基琥珀酰亚胺酯
CAS Number
3674-18-8
MDL Number
MFCD00069688
Beilstein Number
1555676
PubChem SID
162225182
24849164
PubChem CID
11164339

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11164339 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.178135  H Acceptors
H Donor LogD (pH = 5.5) 1.9392978 
LogD (pH = 7.4) 1.9392972  Log P 1.9392978 
Molar Refractivity 90.5431 cm3 Polarizability 35.74602 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
149-153 °C expand Show data source
Optical Rotation
[α]20/D +21±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
≥96.0% (calc. based on dry substance, C/N) expand Show data source
Empirical Formula (Hill Notation)
C18H22N2O6 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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