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269396-68-1 molecular structure
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(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-4-yl)butanoic acid

ChemBase ID: 39317
Molecular Formular: C14H20N2O4
Molecular Mass: 280.3196
Monoisotopic Mass: 280.14230713
SMILES and InChIs

SMILES:
c1nccc(c1)C[C@H](CC(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
OC(=O)C[C@@H](Cc1ccncc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(9-12(17)18)8-10-4-6-15-7-5-10/h4-7,11H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t11-/m1/s1
InChIKey:
BYTKQINZDKLYGV-LLVKDONJSA-N

Cite this record

CBID:39317 http://www.chembase.cn/molecule-39317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R)-3-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-4-yl)butanoic acid
IUPAC Traditional name
(3R)-3-[(tert-butoxycarbonyl)amino]-4-(pyridin-4-yl)butanoic acid
Synonyms
Boc-(R)-3-amino-4-(4-pyridyl)-butyric acid
(R)-3-(Boc-amino)-4-(4-pyridyl)butyric acid
Boc-4-(4-pyridyl)-D-β-homoalanine
(R)-Boc-4-(4-pyridyl)-β-Homoala-OH
(R)-3-(Boc-氨基)-4-(4-吡啶基)丁酸
Boc-4-(4-吡啶基)-D-β-高丙氨酸
CAS Number
269396-68-1
MDL Number
MFCD01076287
PubChem SID
24890133
161002624
PubChem CID
7021584

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7021584 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.125861  H Acceptors
H Donor LogD (pH = 5.5) 0.13994165 
LogD (pH = 7.4) -1.4963895  Log P 0.42541653 
Molar Refractivity 72.4567 cm3 Polarizability 28.464819 Å3
Polar Surface Area 88.52 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
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
≥98.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C14H20N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 95336 external link
Packaging
500 mg in poly tube

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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