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2650-64-8 molecular structure
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2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid

ChemBase ID: 59656
Molecular Formular: C13H16N2O5
Molecular Mass: 280.27654
Monoisotopic Mass: 280.10592162
SMILES and InChIs

SMILES:
C(=O)(NC(C(=O)O)CCC(=O)N)OCc1ccccc1
Canonical SMILES:
O=C(NC(C(=O)O)CCC(=O)N)OCc1ccccc1
InChI:
InChI=1S/C13H16N2O5/c14-11(16)7-6-10(12(17)18)15-13(19)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,19)(H,17,18)
InChIKey:
JIMLDJNLXLMGLX-UHFFFAOYSA-N

Cite this record

CBID:59656 http://www.chembase.cn/molecule-59656.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid
IUPAC Traditional name
2-{[(benzyloxy)carbonyl]amino}-4-carbamoylbutanoic acid
Synonyms
N~2~-[(benzyloxy)carbonyl]glutamine
CAS Number
2650-64-8
MDL Number
MFCD00065102
PubChem SID
162064419
PubChem CID
302426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
064850 external link Add to cart Please log in.
Data Source Data ID
PubChem 302426 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6934142  H Acceptors
H Donor LogD (pH = 5.5) -1.3813708 
LogD (pH = 7.4) -2.8843117  Log P 0.42380622 
Molar Refractivity 68.7899 cm3 Polarizability 26.947578 Å3
Polar Surface Area 118.72 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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