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76387-70-7 molecular structure
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(2R)-3-amino-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38564
Molecular Formular: C8H16N2O4
Molecular Mass: 204.22364
Monoisotopic Mass: 204.111007
SMILES and InChIs

SMILES:
[C@@H](CN)(C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
NC[C@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C8H16N2O4/c1-8(2,3)14-7(13)10-5(4-9)6(11)12/h5H,4,9H2,1-3H3,(H,10,13)(H,11,12)/t5-/m1/s1
InChIKey:
KRJLRVZLNABMAT-RXMQYKEDSA-N

Cite this record

CBID:38564 http://www.chembase.cn/molecule-38564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-3-amino-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2R)-3-amino-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
Boc-D-Dap-OH
3-Amino-N-Boc-D-alanine
N(alpha)-Boc-D-2,3-diaminopropionic acid
Boc-D-2,3-Diaminopropionic acid
Boc-D-Dap-OH
N(α)-Boc-D-2,3-二氨基丙酸
CAS Number
76387-70-7
MDL Number
MFCD01632072
PubChem SID
161001871
PubChem CID
7020984

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7020984 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3544285  H Acceptors
H Donor LogD (pH = 5.5) -2.505428 
LogD (pH = 7.4) -2.5082457  Log P -2.5038223 
Molar Refractivity 48.5715 cm3 Polarizability 19.523464 Å3
Polar Surface Area 101.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
200-203°C expand Show data source
Optical Rotation
+14 (c=1 in water) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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