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52773-87-2 molecular structure
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(2S)-2-aminobut-3-enoic acid

ChemBase ID: 2911
Molecular Formular: C4H7NO2
Molecular Mass: 101.10388
Monoisotopic Mass: 101.04767847
SMILES and InChIs

SMILES:
N[C@@H](C=C)C(=O)O
Canonical SMILES:
N[C@H](C(=O)O)C=C
InChI:
InChI=1S/C4H7NO2/c1-2-3(5)4(6)7/h2-3H,1,5H2,(H,6,7)/t3-/m0/s1
InChIKey:
RQVLGLPAZTUBKX-VKHMYHEASA-N

Cite this record

CBID:2911 http://www.chembase.cn/molecule-2911.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-aminobut-3-enoic acid
IUPAC Traditional name
vinylglycine
Synonyms
(2s)-2-Amino-3-Butenoic Acid
(2s)-2-Aminobut-3-Enoicacid
L-vinylglycine
Vinylglycine
(S)-2-Amino-5-(3-nitroguanidino)pentanoic acid
CAS Number
52773-87-2
2149-70-4
MDL Number
MFCD00007033
PubChem SID
46506124
160966358
PubChem CID
156126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD3002 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 2.4223719  H Acceptors
H Donor LogD (pH = 5.5) -2.465078 
LogD (pH = 7.4) -2.4759734  Log P -2.465185 
Molar Refractivity 24.9114 cm3 Polarizability 9.92792 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.74  LOG S 0.39 
Solubility (Water) 2.50e+02 g/l 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB03214 external link
Item Information
Drug Groups experimental
Description Vinylglycine is an irreversible inhibitor of aspartate aminotransferase.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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