Home > Compound List > Compound details
40512-48-9 molecular structure
click picture or here to close

2-{[(tert-butoxy)carbonyl]amino}-2-(2-methylphenyl)acetic acid

ChemBase ID: 38570
Molecular Formular: C14H19NO4
Molecular Mass: 265.30496
Monoisotopic Mass: 265.13140809
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(C(=O)O)NC(=O)OC(C)(C)C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(c1ccccc1C)C(=O)O
InChI:
InChI=1S/C14H19NO4/c1-9-7-5-6-8-10(9)11(12(16)17)15-13(18)19-14(2,3)4/h5-8,11H,1-4H3,(H,15,18)(H,16,17)
InChIKey:
OGMPKTUPLFYBGH-UHFFFAOYSA-N

Cite this record

CBID:38570 http://www.chembase.cn/molecule-38570.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-2-(2-methylphenyl)acetic acid
IUPAC Traditional name
[(tert-butoxycarbonyl)amino](2-methylphenyl)acetic acid
Synonyms
Boc-DL-(2-methylphenyl)glycine
CAS Number
40512-48-9
MDL Number
MFCD03789594
PubChem SID
161001877
PubChem CID
17750949

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
041459 external link Add to cart Please log in.
Data Source Data ID
PubChem 17750949 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9848514  H Acceptors
H Donor LogD (pH = 5.5) 1.2704415 
LogD (pH = 7.4) -0.37322187  Log P 2.7944727 
Molar Refractivity 70.2755 cm3 Polarizability 27.42054 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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