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4144-02-9 molecular structure
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(2R,3R)-2-amino-3-methoxybutanoic acid

ChemBase ID: 90746
Molecular Formular: C5H11NO3
Molecular Mass: 133.14574
Monoisotopic Mass: 133.07389322
SMILES and InChIs

SMILES:
O([C@@H]([C@H](C(=O)O)N)C)C
Canonical SMILES:
CO[C@@H]([C@H](C(=O)O)N)C
InChI:
InChI=1S/C5H11NO3/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m1/s1
InChIKey:
FYCWLJLGIAUCCL-QWWZWVQMSA-N

Cite this record

CBID:90746 http://www.chembase.cn/molecule-90746.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R)-2-amino-3-methoxybutanoic acid
IUPAC Traditional name
(2R,3R)-2-amino-3-methoxybutanoic acid
Synonyms
(2S,3R)-2-Amino-3-methoxybutanoic acid
O-Methyl-L-threonine
CAS Number
4144-02-9
PubChem SID
162077480
PubChem CID
45789850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR61331 external link Add to cart Please log in.
Data Source Data ID
PubChem 45789850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.3380318  H Acceptors
H Donor LogD (pH = 5.5) -2.8269563 
LogD (pH = 7.4) -2.8394866  Log P -2.8271444 
Molar Refractivity 31.211 cm3 Polarizability 12.749567 Å3
Polar Surface Area 72.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
216-218°C expand Show data source
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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