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100959-34-0 molecular structure
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(2S)-2-amino-3-(3-methyl-1,2-oxazol-5-yl)propanoic acid

ChemBase ID: 798727
Molecular Formular: C7H10N2O3
Molecular Mass: 170.1659
Monoisotopic Mass: 170.06914219
SMILES and InChIs

SMILES:
N[C@@H](Cc1onc(c1)C)C(=O)O
Canonical SMILES:
Cc1cc(on1)C[C@@H](C(=O)O)N
InChI:
InChI=1S/C7H10N2O3/c1-4-2-5(12-9-4)3-6(8)7(10)11/h2,6H,3,8H2,1H3,(H,10,11)/t6-/m0/s1
InChIKey:
ZVQYDFQJRNUCEW-LURJTMIESA-N

Cite this record

CBID:798727 http://www.chembase.cn/molecule-798727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-3-(3-methyl-1,2-oxazol-5-yl)propanoic acid
IUPAC Traditional name
(2S)-2-amino-3-(3-methyl-1,2-oxazol-5-yl)propanoic acid
Synonyms
3-(3-methyl-5-isoxazolyl)alanine
CAS Number
100959-34-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8603044  H Acceptors
H Donor LogD (pH = 5.5) -2.9975543 
LogD (pH = 7.4) -3.0059586  Log P -2.997662 
Molar Refractivity 41.1377 cm3 Polarizability 15.7475 Å3
Polar Surface Area 89.35 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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