Home > Compound List > Compound details
77087-60-6 molecular structure
click picture or here to close

methyl (2S)-2-amino-3-{[(tert-butoxy)carbonyl]amino}propanoate

ChemBase ID: 70993
Molecular Formular: C9H18N2O4
Molecular Mass: 218.25022
Monoisotopic Mass: 218.12665707
SMILES and InChIs

SMILES:
C(=O)([C@H](CNC(=O)OC(C)(C)C)N)OC
Canonical SMILES:
COC(=O)[C@H](CNC(=O)OC(C)(C)C)N
InChI:
InChI=1S/C9H18N2O4/c1-9(2,3)15-8(13)11-5-6(10)7(12)14-4/h6H,5,10H2,1-4H3,(H,11,13)/t6-/m0/s1
InChIKey:
AXLHVTKGDPVANO-LURJTMIESA-N

Cite this record

CBID:70993 http://www.chembase.cn/molecule-70993.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2S)-2-amino-3-{[(tert-butoxy)carbonyl]amino}propanoate
IUPAC Traditional name
methyl (2S)-2-amino-3-[(tert-butoxycarbonyl)amino]propanoate
Synonyms
(S)-Methyl 2-amino-3-((tert-butoxycarbonyl)-amino)propanoate
methyl (2S)-2-amino-3-{[(tert-butoxy)carbonyl]amino}propanoate
(S)-Methyl 2-amino-3-((tert-butoxycarbonyl)amino)propanoate
3-[[(1,1-Dimethylethoxy)carbonyl]amino]-L-alanine Ethyl Ester
(2S)-2-Amino-3-[(tert-butoxycarbonyl)amino]propionic Acid Methyl Ester
Methyl 3-[t-Butyloxycarbonyl)amino]-L-alanine
CAS Number
77087-60-6
MDL Number
MFCD04039602
PubChem SID
162036701
PubChem CID
7021143

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.575849  H Acceptors
H Donor LogD (pH = 5.5) -1.0217932 
LogD (pH = 7.4) -0.13374324  Log P -0.094511636 
Molar Refractivity 53.3406 cm3 Polarizability 21.583197 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
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Hexane expand Show data source
Apperance
Viscous Yellow Oil expand Show data source
Hydrophobicity(logP)
0.271 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle