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34078-85-8 molecular structure
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2,5-dioxopyrrolidin-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate

ChemBase ID: 287551
Molecular Formular: C17H19N3O7
Molecular Mass: 377.34866
Monoisotopic Mass: 377.12229996
SMILES and InChIs

SMILES:
O=C(OCc1ccccc1)N[C@@H](CCC(=O)N)C(=O)ON1C(=O)CCC1=O
Canonical SMILES:
NC(=O)CC[C@@H](C(=O)ON1C(=O)CCC1=O)NC(=O)OCc1ccccc1
InChI:
InChI=1S/C17H19N3O7/c18-13(21)7-6-12(16(24)27-20-14(22)8-9-15(20)23)19-17(25)26-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H2,18,21)(H,19,25)/t12-/m0/s1
InChIKey:
KAADPWIOJORBEB-LBPRGKRZSA-N

Cite this record

CBID:287551 http://www.chembase.cn/molecule-287551.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-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate
IUPAC Traditional name
2,5-dioxopyrrolidin-1-yl (2S)-2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoate
Synonyms
Z-Gln-OSu
CAS Number
34078-85-8
MDL Number
MFCD00153330
PubChem SID
180673082
PubChem CID
51341851

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD157018 Please log in.
Data Source Data ID
PubChem 51341851 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.99441  H Acceptors
H Donor LogD (pH = 5.5) -0.20660843 
LogD (pH = 7.4) -0.20660937  Log P -0.20660838 
Molar Refractivity 89.3437 cm3 Polarizability 35.220573 Å3
Polar Surface Area 145.1 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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