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162254375 molecular structure
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(2S,3S)-2-amino-3-methyl-N-[2-(morpholin-4-yl)(2H4)ethyl]pentanamide

ChemBase ID: 160240
Molecular Formular: C12H25N3O2
Molecular Mass: 243.3458
Monoisotopic Mass: 243.19467706
SMILES and InChIs

SMILES:
C1COCCN1CCNC(=O)[C@H]([C@@H](C)CC)N
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)NCCN1CCOCC1)N)C
InChI:
InChI=1S/C12H25N3O2/c1-3-10(2)11(13)12(16)14-4-5-15-6-8-17-9-7-15/h10-11H,3-9,13H2,1-2H3,(H,14,16)/t10-,11-/m0/s1
InChIKey:
YNMUTYLWSRFTPX-QWRGUYRKSA-N

Cite this record

CBID:160240 http://www.chembase.cn/molecule-160240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S)-2-amino-3-methyl-N-[2-(morpholin-4-yl)(2H4)ethyl]pentanamide
IUPAC Traditional name
(2S,3S)-2-amino-3-methyl-N-[2-(morpholin-4-yl)(2H4)ethyl]pentanamide
Synonyms
[S-(R*,R*)]-2-Amino-3-methyl-N-[2-(4-morpholinyl)ethyl]pentanamide-d4 Dihydrochloride
(2S,3S)-2-Amino-3-methyl-N-[2-(4-morpholinyl)ethyl]pentanamide-d4 Hydrochloride
PubChem SID
162254375
PubChem CID
71313294

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A612502 external link Add to cart
PubChem 71313294 external link
Data Source Data ID Price
TRC
A612502 external link Add to cart Please log in.
Data Source Data ID
PubChem 71313294 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.840164  H Acceptors
H Donor LogD (pH = 5.5) -3.4229684 
LogD (pH = 7.4) -1.1837445  Log P -0.029769905 
Molar Refractivity 67.9064 cm3 Polarizability 27.059452 Å3
Polar Surface Area 67.59 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - A612502 external link
Labelled (2S,3S)-2-Amino-3-methyl-N-[2-(4-morpholinyl)ethyl]pentanamide is used for the preparation of labelled peptideamides for treatment of retroviral infection.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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