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159002-17-2 molecular structure
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3-amino-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 298253
Molecular Formular: C8H16N2O4
Molecular Mass: 204.22364
Monoisotopic Mass: 204.111007
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)NC(CN)C(=O)O
Canonical SMILES:
NCC(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)
InChIKey:
KRJLRVZLNABMAT-UHFFFAOYSA-N

Cite this record

CBID:298253 http://www.chembase.cn/molecule-298253.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-amino-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
3-amino-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
Boc-DL-Dap-OH
3-Amino-N-Boc-DL-alanine
N(alpha)-Boc-DL-2,3-diaminopropionic acid
N(α)-Boc-DL-2,3-二氨基丙酸
CAS Number
159002-17-2
MDL Number
MFCD00736752
PubChem SID
180683784
PubChem CID
3297195

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 3297195 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

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
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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