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105300-90-1 molecular structure
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4-(4-{[(tert-butoxy)carbonyl]amino}phenyl)butanoic acid

ChemBase ID: 39266
Molecular Formular: C15H21NO4
Molecular Mass: 279.33154
Monoisotopic Mass: 279.14705816
SMILES and InChIs

SMILES:
c1cc(ccc1NC(=O)OC(C)(C)C)CCCC(=O)O
Canonical SMILES:
OC(=O)CCCc1ccc(cc1)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12-9-7-11(8-10-12)5-4-6-13(17)18/h7-10H,4-6H2,1-3H3,(H,16,19)(H,17,18)
InChIKey:
JVKQXXXBFHIZTQ-UHFFFAOYSA-N

Cite this record

CBID:39266 http://www.chembase.cn/molecule-39266.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(4-{[(tert-butoxy)carbonyl]amino}phenyl)butanoic acid
IUPAC Traditional name
4-{4-[(tert-butoxycarbonyl)amino]phenyl}butanoic acid
Synonyms
Boc-4-(4-aminophenyl)butanoic acid
CAS Number
105300-90-1
MDL Number
MFCD06656431
PubChem SID
161002573
PubChem CID
2755933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2755933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.421076  H Acceptors
H Donor LogD (pH = 5.5) 2.2989228 
LogD (pH = 7.4) 0.5394255  Log P 3.4110925 
Molar Refractivity 76.8598 cm3 Polarizability 29.31837 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

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PATENTS

PATENTS

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INTERNET

INTERNET

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