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208255-80-5 molecular structure
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tert-butyl (2R)-2-[(2S)-2-[2-(3,5-difluorophenyl)acetamido]propanamido]-2-phenylacetate

ChemBase ID: 154236
Molecular Formular: C23H26F2N2O4
Molecular Mass: 432.4603464
Monoisotopic Mass: 432.18606376
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)OC(C)(C)C)NC(=O)Cc1cc(cc(c1)F)F
Canonical SMILES:
O=C(N[C@H](C(=O)N[C@H](c1ccccc1)C(=O)OC(C)(C)C)C)Cc1cc(F)cc(c1)F
InChI:
InChI=1S/C23H26F2N2O4/c1-14(26-19(28)12-15-10-17(24)13-18(25)11-15)21(29)27-20(16-8-6-5-7-9-16)22(30)31-23(2,3)4/h5-11,13-14,20H,12H2,1-4H3,(H,26,28)(H,27,29)/t14-,20+/m0/s1
InChIKey:
DWJXYEABWRJFSP-VBKZILBWSA-N

Cite this record

CBID:154236 http://www.chembase.cn/molecule-154236.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl (2R)-2-[(2S)-2-[2-(3,5-difluorophenyl)acetamido]propanamido]-2-phenylacetate
IUPAC Traditional name
tert-butyl (2R)-2-[(2S)-2-[2-(3,5-difluorophenyl)acetamido]propanamido]-2-phenylacetate
Synonyms
LY-374973
N-[N-(3,5-Difluorophenacetyl)-L-alanyl]-S-phenylglycine t-butyl ester
DAPT
CAS Number
208255-80-5
MDL Number
MFCD04974585
PubChem SID
162248375
24893987
PubChem CID
16219261

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D5942 external link Add to cart Please log in.
Data Source Data ID
PubChem 16219261 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.761095  H Acceptors
H Donor LogD (pH = 5.5) 3.3908768 
LogD (pH = 7.4) 3.3907113  Log P 3.390879 
Molar Refractivity 110.8319 cm3 Polarizability 42.75823 Å3
Polar Surface Area 84.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: ~18 mg/mL expand Show data source
Apperance
white solid expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Gene Information
human ... APH1A(51107), APH1B(83464), NCSTN(23385), NOTCH1(4851), NOTCH2(4853), NOTCH3(4854), NOTCH4(4855), PSEN1(5663), PSEN2(5664), PSENEN(55851)mouse ... Aph1a(226548), Aph1b(208117), Ncstn(59287), Notch1(18128), Notch2(18129), Notch3(18131), Notch4(18132), Psen1(19164), Psen2(19165), Psenen(66340)rat ... Aph1a(365872), Aph1b(300802), Ncstn(289231), Notch1(25496), Notch2(29492), Notch3(56761), Notch4(406162), Psen1(29192), Psen2(81751), Psenen(292788) expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C23H26F2N2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D5942 external link
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Biochem/physiol Actions
DAPT is a γ-secretase inhibitor and indirectly an inhibitor of Notch, a γ-secretase substrate. As an inhibitor of γ-secretase, DAPT may be useful in the study of β-amyloid (Aβ) formation. As an inhibitor of Notch, DAPT may advance studies of autoimmune and lymphoproliferative diseases, such as ALPS and lupus erythematosus (SLE). Other γ-secretase substrates include LDL receptor-related protein, E-cadherin and ErbB-4.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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