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110544-97-3 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}hexanedioic acid

ChemBase ID: 38742
Molecular Formular: C11H19NO6
Molecular Mass: 261.27166
Monoisotopic Mass: 261.12123733
SMILES and InChIs

SMILES:
C(CC[C@H](C(=O)O)NC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
OC(=O)[C@H](NC(=O)OC(C)(C)C)CCCC(=O)O
InChI:
InChI=1S/C11H19NO6/c1-11(2,3)18-10(17)12-7(9(15)16)5-4-6-8(13)14/h7H,4-6H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)/t7-/m1/s1
InChIKey:
QDTDLMJRZPSKDM-SSDOTTSWSA-N

Cite this record

CBID:38742 http://www.chembase.cn/molecule-38742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}hexanedioic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]hexanedioic acid
Synonyms
Boc-D-2-aminoadipic acid
CAS Number
110544-97-3
MDL Number
MFCD00797554
PubChem SID
161002049
PubChem CID
15598208

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 15598208 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4399433  H Acceptors
H Donor LogD (pH = 5.5) -2.4180417 
LogD (pH = 7.4) -5.503157  Log P 1.004804 
Molar Refractivity 60.7617 cm3 Polarizability 24.128103 Å3
Polar Surface Area 112.93 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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