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40512-57-0 molecular structure
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2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-3-yl)acetic acid

ChemBase ID: 813192
Molecular Formular: C11H15NO4S
Molecular Mass: 257.3061
Monoisotopic Mass: 257.07217897
SMILES and InChIs

SMILES:
C(C(=O)O)(c1cscc1)NC(=O)OC(C)(C)C
Canonical SMILES:
O=C(OC(C)(C)C)NC(c1cscc1)C(=O)O
InChI:
InChI=1S/C11H15NO4S/c1-11(2,3)16-10(15)12-8(9(13)14)7-4-5-17-6-7/h4-6,8H,1-3H3,(H,12,15)(H,13,14)
InChIKey:
VJYLMXXKPBZDHN-UHFFFAOYSA-N

Cite this record

CBID:813192 http://www.chembase.cn/molecule-813192.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[(tert-butoxy)carbonyl]amino}-2-(thiophen-3-yl)acetic acid
IUPAC Traditional name
[(tert-butoxycarbonyl)amino](thiophen-3-yl)acetic acid
Synonyms
N-BOC-AMINO-(3-THIENYL)ACETIC ACID
CAS Number
40512-57-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34236 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34236 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.182342  H Acceptors
H Donor LogD (pH = 5.5) 0.7260821 
LogD (pH = 7.4) -0.9839003  Log P 2.0614932 
Molar Refractivity 62.3401 cm3 Polarizability 24.402925 Å3
Polar Surface Area 75.63 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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