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1241677-59-7 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(3,4-difluorophenyl)acetic acid

ChemBase ID: 809150
Molecular Formular: C13H15F2NO4
Molecular Mass: 287.2593064
Monoisotopic Mass: 287.09691441
SMILES and InChIs

SMILES:
[C@@H](C(=O)O)(NC(=O)OC(C)(C)C)c1cc(c(cc1)F)F
Canonical SMILES:
O=C(OC(C)(C)C)N[C@H](c1ccc(c(c1)F)F)C(=O)O
InChI:
InChI=1S/C13H15F2NO4/c1-13(2,3)20-12(19)16-10(11(17)18)7-4-5-8(14)9(15)6-7/h4-6,10H,1-3H3,(H,16,19)(H,17,18)/t10-/m1/s1
InChIKey:
IWHVIQJDTDGVLJ-SNVBAGLBSA-N

Cite this record

CBID:809150 http://www.chembase.cn/molecule-809150.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(3,4-difluorophenyl)acetic acid
IUPAC Traditional name
(R)-[(tert-butoxycarbonyl)amino](3,4-difluorophenyl)acetic acid
Synonyms
(2R)-2-(3,4-DIFLUOROPHENYL)-2-[(TERT-BUTOXY)CARBONYLAMINO]ACETIC ACID
CAS Number
1241677-59-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27442 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O27442 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.41336  H Acceptors
H Donor LogD (pH = 5.5) 0.49166214 
LogD (pH = 7.4) -0.83305323  Log P 2.5664551 
Molar Refractivity 65.6671 cm3 Polarizability 25.21697 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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