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85227-98-1 molecular structure
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2-(pyrrolidin-2-ylformamido)butanedioic acid

ChemBase ID: 104549
Molecular Formular: C9H14N2O5
Molecular Mass: 230.21786
Monoisotopic Mass: 230.09027156
SMILES and InChIs

SMILES:
OC(=O)CC(NC(=O)C1CCCN1)C(=O)O
Canonical SMILES:
OC(=O)CC(C(=O)O)NC(=O)C1CCCN1
InChI:
InChI=1S/C9H14N2O5/c12-7(13)4-6(9(15)16)11-8(14)5-2-1-3-10-5/h5-6,10H,1-4H2,(H,11,14)(H,12,13)(H,15,16)
InChIKey:
GLEOIKLQBZNKJZ-UHFFFAOYSA-N

Cite this record

CBID:104549 http://www.chembase.cn/molecule-104549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyrrolidin-2-ylformamido)butanedioic acid
IUPAC Traditional name
2-(pyrrolidin-2-ylformamido)butanedioic acid
Synonyms
PRO-ASP
CAS Number
85227-98-1
PubChem SID
162093086
PubChem CID
3838871

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02156369 external link Add to cart Please log in.
Data Source Data ID
PubChem 3838871 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3272998  H Acceptors
H Donor LogD (pH = 5.5) -4.2134056 
LogD (pH = 7.4) -5.9166646  Log P -3.8364897 
Molar Refractivity 51.3971 cm3 Polarizability 20.568924 Å3
Polar Surface Area 115.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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