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3057-74-7 molecular structure
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(2S)-2-amino-4-(tert-butoxy)-4-oxobutanoic acid

ChemBase ID: 796579
Molecular Formular: C8H15NO4
Molecular Mass: 189.209
Monoisotopic Mass: 189.10010797
SMILES and InChIs

SMILES:
N[C@@H](CC(=O)OC(C)(C)C)C(=O)O
Canonical SMILES:
N[C@H](C(=O)O)CC(=O)OC(C)(C)C
InChI:
InChI=1S/C8H15NO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4,9H2,1-3H3,(H,11,12)/t5-/m0/s1
InChIKey:
MXWMFBYWXMXRPD-YFKPBYRVSA-N

Cite this record

CBID:796579 http://www.chembase.cn/molecule-796579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-(tert-butoxy)-4-oxobutanoic acid
IUPAC Traditional name
(2S)-2-amino-4-(tert-butoxy)-4-oxobutanoic acid
Synonyms
L-Aspartic acid 4-tert-Butyl ester
CAS Number
3057-74-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O3477 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O3477 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2146568  H Acceptors
H Donor LogD (pH = 5.5) -2.280706 
LogD (pH = 7.4) -2.30531  Log P -2.2808871 
Molar Refractivity 45.1074 cm3 Polarizability 18.359207 Å3
Polar Surface Area 89.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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