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2177-62-0 molecular structure
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(2S)-2-amino-4-methoxy-4-oxobutanoic acid

ChemBase ID: 63723
Molecular Formular: C5H9NO4
Molecular Mass: 147.12926
Monoisotopic Mass: 147.05315777
SMILES and InChIs

SMILES:
C(=O)(C[C@H](N)C(=O)O)OC
Canonical SMILES:
COC(=O)C[C@@H](C(=O)O)N
InChI:
InChI=1S/C5H9NO4/c1-10-4(7)2-3(6)5(8)9/h3H,2,6H2,1H3,(H,8,9)/t3-/m0/s1
InChIKey:
SBRYFUVVWOMLLP-VKHMYHEASA-N

Cite this record

CBID:63723 http://www.chembase.cn/molecule-63723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-methoxy-4-oxobutanoic acid
IUPAC Traditional name
(2S)-2-amino-4-methoxy-4-oxobutanoic acid
Synonyms
(2S)-2-Amino-4-methoxy-4-oxo-butanoic acid
CAS Number
2177-62-0
MDL Number
MFCD00055775
PubChem SID
162029462
PubChem CID
97368

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
069047 external link Add to cart Please log in.
Data Source Data ID
PubChem 97368 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.870612  H Acceptors
H Donor LogD (pH = 5.5) -3.3362358 
LogD (pH = 7.4) -3.360935  Log P -3.3361957 
Molar Refractivity 31.3018 cm3 Polarizability 12.917366 Å3
Polar Surface Area 89.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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