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2338-3-6 molecular structure
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(2S)-2-amino-4-oxobutanoic acid

ChemBase ID: 797458
Molecular Formular: C4H7NO3
Molecular Mass: 117.10328
Monoisotopic Mass: 117.04259309
SMILES and InChIs

SMILES:
C(=O)([C@H](CC=O)N)O
Canonical SMILES:
O=CC[C@@H](C(=O)O)N
InChI:
InChI=1S/C4H7NO3/c5-3(1-2-6)4(7)8/h2-3H,1,5H2,(H,7,8)/t3-/m0/s1
InChIKey:
HOSWPDPVFBCLSY-VKHMYHEASA-N

Cite this record

CBID:797458 http://www.chembase.cn/molecule-797458.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-amino-4-oxobutanoic acid
IUPAC Traditional name
L-aspartic 4-semialdehyde
Synonyms
(S)-2-AMino-4-oxobutanoic acid
CAS Number
2338-3-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O7503 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O7503 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.9508862  H Acceptors
H Donor LogD (pH = 5.5) -3.6412709 
LogD (pH = 7.4) -3.6515894  Log P -3.6413991 
Molar Refractivity 25.6073 cm3 Polarizability 10.338728 Å3
Polar Surface Area 80.39 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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