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16504-57-7 molecular structure
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(3S)-3-amino-4-hydroxybutanoic acid

ChemBase ID: 288344
Molecular Formular: C4H9NO3
Molecular Mass: 119.11916
Monoisotopic Mass: 119.05824315
SMILES and InChIs

SMILES:
O=C(O)C[C@H](N)CO
Canonical SMILES:
OC[C@H](CC(=O)O)N
InChI:
InChI=1S/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1
InChIKey:
BUZICZZQJDLXJN-VKHMYHEASA-N

Cite this record

CBID:288344 http://www.chembase.cn/molecule-288344.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-3-amino-4-hydroxybutanoic acid
IUPAC Traditional name
(3S)-3-amino-4-hydroxybutanoic acid
Synonyms
L-beta-Homoserine
CAS Number
16504-57-7
MDL Number
MFCD00270242
PubChem SID
180673875
PubChem CID
1502045

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD18748 Please log in.
Data Source Data ID
PubChem 1502045 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8257592  H Acceptors
H Donor LogD (pH = 5.5) -3.81081 
LogD (pH = 7.4) -3.8045776  Log P -3.8039832 
Molar Refractivity 26.6653 cm3 Polarizability 10.868561 Å3
Polar Surface Area 83.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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