Home > Compound List > Compound details
35761-27-4 molecular structure
click picture or here to close

methyl (2S)-3-amino-2-{[(benzyloxy)carbonyl]amino}propanoate hydrochloride

ChemBase ID: 173440
Molecular Formular: C12H17ClN2O4
Molecular Mass: 288.72738
Monoisotopic Mass: 288.08768471
SMILES and InChIs

SMILES:
C(=O)([C@H](CN)NC(=O)OCc1ccccc1)OC.Cl
Canonical SMILES:
NC[C@@H](C(=O)OC)NC(=O)OCc1ccccc1.Cl
InChI:
InChI=1S/C12H16N2O4.ClH/c1-17-11(15)10(7-13)14-12(16)18-8-9-5-3-2-4-6-9;/h2-6,10H,7-8,13H2,1H3,(H,14,16);1H/t10-;/m0./s1
InChIKey:
OLOFLUKZNNTGBC-PPHPATTJSA-N

Cite this record

CBID:173440 http://www.chembase.cn/molecule-173440.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-3-amino-2-{[(benzyloxy)carbonyl]amino}propanoate hydrochloride
IUPAC Traditional name
methyl (2S)-3-amino-2-{[(benzyloxy)carbonyl]amino}propanoate hydrochloride
Synonyms
Methyl 2-(S)-[N-[(Benzyloxy)carbonyl]amino-3-aminopropionate, Hydrochloride
3-Amino-N-[(phenylmethoxy)carbonyl]-L-alanine Methyl Ester Hydrochloride
Methyl 2-(S)-[N-Carbobenzyloxy]amino-3-aminopropionate, Hydrochloride
CAS Number
35761-27-4
PubChem SID
164229350
PubChem CID
13756825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC M294430 external link Add to cart
PubChem 13756825 external link
Data Source Data ID Price
TRC
M294430 external link Add to cart Please log in.
Data Source Data ID
PubChem 13756825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.228659  H Acceptors
H Donor LogD (pH = 5.5) -1.9940548 
LogD (pH = 7.4) -0.3304411  Log P 0.5760018 
Molar Refractivity 64.1476 cm3 Polarizability 25.604292 Å3
Polar Surface Area 90.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
157-162°C dec. expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - M294430 external link
Important building block for the synthesis of peptides containing DAP residues, e.g. bleomycins, edeines, tuberactinomycins.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Mendre, C., et al.: Tetrahedron Lett., 35, 5429 (1994)
  • • Shinagaga, S., et al.: J. Med. Chem., 30, 1458 (1994)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle