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58237-94-8 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-2-(1H-inden-3-yl)acetic acid

ChemBase ID: 800915
Molecular Formular: C16H19NO4
Molecular Mass: 289.32636
Monoisotopic Mass: 289.13140809
SMILES and InChIs

SMILES:
C(C(=O)O)(C1=CCc2c1cccc2)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(C1=CCc2c1cccc2)C(=O)O
InChI:
InChI=1S/C16H19NO4/c1-16(2,3)21-15(20)17-13(14(18)19)12-9-8-10-6-4-5-7-11(10)12/h4-7,9,13H,8H2,1-3H3,(H,17,20)(H,18,19)
InChIKey:
LZFQDYWTGZYJQD-UHFFFAOYSA-N

Cite this record

CBID:800915 http://www.chembase.cn/molecule-800915.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-2-(1H-inden-3-yl)acetic acid
IUPAC Traditional name
[(tert-butoxycarbonyl)amino](3H-inden-1-yl)acetic acid
Synonyms
tert-Butoxycarbonylamino-(3H-inden-1-yl)-acetic acid
CAS Number
58237-94-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O17042 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O17042 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8744886  H Acceptors
H Donor LogD (pH = 5.5) 1.1651946 
LogD (pH = 7.4) -0.43109596  Log P 2.7954884 
Molar Refractivity 78.4729 cm3 Polarizability 30.270245 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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