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195316-72-4 molecular structure
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(2S)-2-aminopent-4-enoic acid

ChemBase ID: 77381
Molecular Formular: C5H9NO2
Molecular Mass: 115.13046
Monoisotopic Mass: 115.06332853
SMILES and InChIs

SMILES:
N[C@@H](CC=C)C(=O)O
Canonical SMILES:
N[C@H](C(=O)O)CC=C
InChI:
InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1
InChIKey:
WNNNWFKQCKFSDK-BYPYZUCNSA-N

Cite this record

CBID:77381 http://www.chembase.cn/molecule-77381.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-aminopent-4-enoic acid
IUPAC Traditional name
(2S)-2-aminopent-4-enoic acid
Synonyms
(2S)-2-Aminopent-4-enoic acid
2-Allyl-L-glycine
L-Allylglycine
L-2-Amino-4-pentenoic acid
L-Allylglycine
(S)-(-)-2-Amino-4-pentenoic acid
(S)-(-)-2-Amino-4-pentenoic acid
2-Allyl-L-glycine
(S)-(-)-2-氨基-4-戊烯酸
L-2-氨基-4-戊烯酸
L-烯丙基甘氨酸
L-烯丙基甘氨酸
(S)-(-)-2-氨基-4-戊烯酸
2-烯丙基-L-氨基乙酸
CAS Number
195316-72-4
16338-48-0
MDL Number
MFCD00002627
Beilstein Number
1721512
PubChem SID
24856862
24845889
162042254
24278237
PubChem CID
167529

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.6015377  H Acceptors
H Donor LogD (pH = 5.5) -2.1777115 
LogD (pH = 7.4) -2.180603  Log P -2.1774926 
Molar Refractivity 29.6664 cm3 Polarizability 11.756323 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
H2O: soluble100 mg/mL expand Show data source
Apperance
white powder expand Show data source
Melting Point
~283 °C (dec.) expand Show data source
283 °C (dec.)(lit.) expand Show data source
283(dec.)°C expand Show data source
Optical Rotation
[α]20/D -36°, c = 4 in H2O expand Show data source
[α]20/D -38±2°, c = 4% in H2O expand Show data source
[α]25/D -37.1°, c = 4 in H2O(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
room temp expand Show data source
Gene Information
human ... GAD1(2571), GAD2(2572) expand Show data source
Purity
≥99% (TLC) expand Show data source
≥99.0% (TLC) expand Show data source
95% expand Show data source
98% expand Show data source
Linear Formula
H2C=CHCH2CH(NH2)CO2H expand Show data source
Empirical Formula (Hill Notation)
C5H9NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A7762 external link
Biochem/physiol Actions
Glutamic acid decarboxylase inhibitor.
Sigma Aldrich - 285013 external link
Packaging
1 g in glass bottle
Sigma Aldrich - 05958 external link
Biochem/physiol Actions
Glutamic acid decarboxylase inhibitor.
Other Notes
Inhibitor: of glutamate decarboxylases, of uptake of methionine and of proline 1; Protected derivatives are used as chiral building blocks, e.g. as masked derivatives of L-aspartate β-aldehyde 2,3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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