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124655-17-0 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid

ChemBase ID: 38566
Molecular Formular: C11H21NO4
Molecular Mass: 231.28874
Monoisotopic Mass: 231.14705816
SMILES and InChIs

SMILES:
C([C@H](C(=O)O)NC(=O)OC(C)(C)C)(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](C(C)(C)C)C(=O)O
InChI:
InChI=1S/C11H21NO4/c1-10(2,3)7(8(13)14)12-9(15)16-11(4,5)6/h7H,1-6H3,(H,12,15)(H,13,14)/t7-/m0/s1
InChIKey:
LRFZIPCTFBPFLX-ZETCQYMHSA-N

Cite this record

CBID:38566 http://www.chembase.cn/molecule-38566.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3,3-dimethylbutanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3,3-dimethylbutanoic acid
Synonyms
(R)-2-((tert-Butoxycarbonyl)amino)-3,3-dimethylbutanoic acid
Boc-D-alpha-t-butylglycine
CAS Number
124655-17-0
MDL Number
MFCD00065575
PubChem SID
161001873
PubChem CID
7005057

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7005057 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.191117  H Acceptors
H Donor LogD (pH = 5.5) 0.85178614 
LogD (pH = 7.4) -0.86059886  Log P 2.1788821 
Molar Refractivity 58.764 cm3 Polarizability 23.466265 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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