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5147-00-2 molecular structure
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(2S)-3-(acetyloxy)-2-aminopropanoic acid

ChemBase ID: 1607
Molecular Formular: C5H9NO4
Molecular Mass: 147.12926
Monoisotopic Mass: 147.05315777
SMILES and InChIs

SMILES:
CC(=O)OC[C@H](N)C(=O)O
Canonical SMILES:
CC(=O)OC[C@@H](C(=O)O)N
InChI:
InChI=1S/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1
InChIKey:
VZXPDPZARILFQX-BYPYZUCNSA-N

Cite this record

CBID:1607 http://www.chembase.cn/molecule-1607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(acetyloxy)-2-aminopropanoic acid
IUPAC Traditional name
O-acetyl-L-serine
Synonyms
O-ACETYL-L-SERINE
O-Acetylserine
CAS Number
5147-00-2
4985-36-8
PubChem SID
46507422
160965064
PubChem CID
99478
6995274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02105006 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.8610846  H Acceptors
H Donor LogD (pH = 5.5) -3.4461884 
LogD (pH = 7.4) -3.4707046  Log P -3.446146 
Molar Refractivity 31.1925 cm3 Polarizability 12.917366 Å3
Polar Surface Area 89.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.85  LOG S 0.07 
Solubility (Water) 1.74e+02 g/l 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
0°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank
MP Biomedicals - 02105006 external link
Crystalline
Hydrochloride
DrugBank - DB01837 external link
Item Information
Drug Groups experimental
External Links
Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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