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284493-57-8 molecular structure
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3-{[(tert-butoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid

ChemBase ID: 42420
Molecular Formular: C15H21NO4
Molecular Mass: 279.33154
Monoisotopic Mass: 279.14705816
SMILES and InChIs

SMILES:
C(=O)(NC(CC(=O)O)c1cc(ccc1)C)OC(C)(C)C
Canonical SMILES:
OC(=O)CC(c1cccc(c1)C)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H21NO4/c1-10-6-5-7-11(8-10)12(9-13(17)18)16-14(19)20-15(2,3)4/h5-8,12H,9H2,1-4H3,(H,16,19)(H,17,18)
InChIKey:
XICHKLMIOJEDAM-UHFFFAOYSA-N

Cite this record

CBID:42420 http://www.chembase.cn/molecule-42420.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[(tert-butoxy)carbonyl]amino}-3-(3-methylphenyl)propanoic acid
IUPAC Traditional name
3-[(tert-butoxycarbonyl)amino]-3-(3-methylphenyl)propanoic acid
Synonyms
3-[(tert-Butoxycarbonyl)amino]-3-(3-methylphenyl)propanoic acid
CAS Number
284493-57-8
MDL Number
MFCD02090699
PubChem SID
162047183
PubChem CID
2764409

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764409 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5674763  H Acceptors
H Donor LogD (pH = 5.5) 1.8998908 
LogD (pH = 7.4) 0.12565383  Log P 2.879296 
Molar Refractivity 74.8998 cm3 Polarizability 29.255825 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
96 - 98 °C expand Show data source
96-98°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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