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891782-64-2 molecular structure
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3-(2-{[(tert-butoxy)carbonyl]amino}-2-iminoethyl)benzoic acid

ChemBase ID: 812877
Molecular Formular: C14H18N2O4
Molecular Mass: 278.30372
Monoisotopic Mass: 278.12665707
SMILES and InChIs

SMILES:
c1(C(=O)O)cc(ccc1)CC(=N)NC(=O)OC(C)(C)C
Canonical SMILES:
N=C(Cc1cccc(c1)C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C14H18N2O4/c1-14(2,3)20-13(19)16-11(15)8-9-5-4-6-10(7-9)12(17)18/h4-7H,8H2,1-3H3,(H,17,18)(H2,15,16,19)
InChIKey:
FJNKHAYRXWMQLZ-UHFFFAOYSA-N

Cite this record

CBID:812877 http://www.chembase.cn/molecule-812877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-{[(tert-butoxy)carbonyl]amino}-2-iminoethyl)benzoic acid
IUPAC Traditional name
3-{2-[(tert-butoxycarbonyl)amino]-2-iminoethyl}benzoic acid
Synonyms
3-(2-TERT-BUTOXYCARBONYLAMINO-2-IMINO-ETHYL)-BENZOIC ACID
CAS Number
891782-64-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33628 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33628 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.061375  H Acceptors
H Donor LogD (pH = 5.5) 0.6640165 
LogD (pH = 7.4) -1.0001742  Log P 1.9039484 
Molar Refractivity 83.9111 cm3 Polarizability 28.21309 Å3
Polar Surface Area 99.48 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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