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832090-73-0 molecular structure
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(2S)-3-[(benzyloxy)(nitroso)amino]-2-{[(benzyloxy)carbonyl]amino}propanoic acid

ChemBase ID: 175436
Molecular Formular: C18H19N3O6
Molecular Mass: 373.35996
Monoisotopic Mass: 373.12738534
SMILES and InChIs

SMILES:
C(ON(C[C@@H](C(=O)O)NC(=O)OCc1ccccc1)N=O)c1ccccc1
Canonical SMILES:
O=NN(C[C@@H](C(=O)O)NC(=O)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C18H19N3O6/c22-17(23)16(19-18(24)26-12-14-7-3-1-4-8-14)11-21(20-25)27-13-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,19,24)(H,22,23)/t16-/m0/s1
InChIKey:
IHMWYJBQUYYPCU-INIZCTEOSA-N

Cite this record

CBID:175436 http://www.chembase.cn/molecule-175436.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-[(benzyloxy)(nitroso)amino]-2-{[(benzyloxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-[(benzyloxy)(nitroso)amino]-2-{[(benzyloxy)carbonyl]amino}propanoic acid
Synonyms
3-[Nitroso(phenylmethoxy)amino]-N-[(phenylmethoxy)carbonyl]-L-alanine
3-[Nitroso(benzyloxy)amino]-N-(carbobenzyloxy)-L-alanine
3-[Nitroso(benzyloxy)amino]-N-[(benzyloxy)carbonyl]-L-alanine
CAS Number
832090-73-0
PubChem SID
164231346
PubChem CID
11314784

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N525100 external link Add to cart
PubChem 11314784 external link
Data Source Data ID Price
TRC
N525100 external link Add to cart Please log in.
Data Source Data ID
PubChem 11314784 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5451214  H Acceptors
H Donor LogD (pH = 5.5) 1.0214932 
LogD (pH = 7.4) -0.39165923  Log P 2.9697566 
Molar Refractivity 95.473 cm3 Polarizability 36.630882 Å3
Polar Surface Area 117.53 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
Apperance
Pale Yellow Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N525100 external link
Intermediate for synthesis of L-Alanosine.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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