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24277-39-2 molecular structure
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5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid

ChemBase ID: 294376
Molecular Formular: C14H25NO6
Molecular Mass: 303.3514
Monoisotopic Mass: 303.16818753
SMILES and InChIs

SMILES:
C(C(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)O
Canonical SMILES:
OC(=O)CCC(C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H25NO6/c1-13(2,3)20-11(18)9(7-8-10(16)17)15-12(19)21-14(4,5)6/h9H,7-8H2,1-6H3,(H,15,19)(H,16,17)
InChIKey:
YMOYURYWGUWMFM-UHFFFAOYSA-N

Cite this record

CBID:294376 http://www.chembase.cn/molecule-294376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(tert-butoxy)-4-{[(tert-butoxy)carbonyl]amino}-5-oxopentanoic acid
IUPAC Traditional name
5-(tert-butoxy)-4-[(tert-butoxycarbonyl)amino]-5-oxopentanoic acid
Synonyms
Boc-Glu-OtBu
Boc-Glu-OtBu
N-Boc-L-glutamic acid 1-tert-butyl ester
CAS Number
24277-39-2
MDL Number
MFCD00038273
Beilstein Number
3653769
PubChem SID
180679907
PubChem CID
295484

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 295484 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.451002  H Acceptors
H Donor LogD (pH = 5.5) 0.6753655 
LogD (pH = 7.4) -1.0880824  Log P 1.760089 
Molar Refractivity 74.7354 cm3 Polarizability 29.820028 Å3
Polar Surface Area 101.93 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
TSCA Listed
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Purity
95+% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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