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75113-71-2 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}octanedioic acid

ChemBase ID: 38743
Molecular Formular: C13H23NO6
Molecular Mass: 289.32482
Monoisotopic Mass: 289.15253746
SMILES and InChIs

SMILES:
C(CCCC[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)CCCCCC(=O)O
InChI:
InChI=1S/C13H23NO6/c1-13(2,3)20-12(19)14-9(11(17)18)7-5-4-6-8-10(15)16/h9H,4-8H2,1-3H3,(H,14,19)(H,15,16)(H,17,18)/t9-/m1/s1
InChIKey:
WZVLJRPOVUCTFZ-SECBINFHSA-N

Cite this record

CBID:38743 http://www.chembase.cn/molecule-38743.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}octanedioic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]octanedioic acid
Synonyms
Boc-D-Asu-OH
Boc-D-2-aminosuberic acid
(R)-2-(Boc-amino)octanedioic acid
Boc-D-2-氨基辛二酸
(R)-2-(Boc-氨基)辛二酸
CAS Number
75113-71-2
MDL Number
MFCD01317723
PubChem SID
161002050
PubChem CID
12879022

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12879022 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6715682  H Acceptors
H Donor LogD (pH = 5.5) -1.0735303 
LogD (pH = 7.4) -4.3635755  Log P 1.8939414 
Molar Refractivity 69.9637 cm3 Polarizability 27.76085 Å3
Polar Surface Area 112.93 Å2 Rotatable Bonds 10 
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
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥96.5% (TLC) expand Show data source
97% expand Show data source
Optical Purity
ee: ≥99% (GC) expand Show data source
Empirical Formula (Hill Notation)
C13H23NO6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 672092 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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