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23052-80-4 molecular structure
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(2R)-2-amino-3-phosphonopropanoic acid

ChemBase ID: 2983
Molecular Formular: C3H8NO5P
Molecular Mass: 169.073081
Monoisotopic Mass: 169.01400899
SMILES and InChIs

SMILES:
N[C@@H](CP(=O)(O)O)C(=O)O
Canonical SMILES:
OC(=O)[C@H](CP(=O)(O)O)N
InChI:
InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1
InChIKey:
LBTABPSJONFLPO-REOHCLBHSA-N

Cite this record

CBID:2983 http://www.chembase.cn/molecule-2983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-amino-3-phosphonopropanoic acid
IUPAC Traditional name
alanine, 3-phosphono-
Synonyms
D-2-Amino-3-Phosphono-Propionic Acid
L-AP3
L-(+)-2-Amino-3-phosphonopropionic acid
(R)-(+)-2-Amino-3-phosphonopropionic acid
3-Phosphono-L-alanine
(R)-(+)-2-氨基-3-磷丙酸
3-膦酰基-L-丙氨酸
L-(+)-2-氨基-3-磷丙酸
CAS Number
23052-80-4
MDL Number
MFCD00083169
Beilstein Number
3649605
PubChem SID
24890556
46506843
160966430
PubChem CID
177120

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.396297  H Acceptors
H Donor LogD (pH = 5.5) -6.630927 
LogD (pH = 7.4) -7.2072453  Log P -3.8259072 
Molar Refractivity 31.0815 cm3 Polarizability 12.89791 Å3
Polar Surface Area 120.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -2.49  LOG S -0.69 
Solubility (Water) 3.47e+01 g/l 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
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
Empirical Formula (Hill Notation)
C3H8NO5P expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Sigma Aldrich Sigma Aldrich
DrugBank - DB03292 external link
Drug information: experimental
Sigma Aldrich - A3690 external link
Biochem/physiol Actions
Potent antagonist at metabotropic glutamic acid receptors.
Sigma Aldrich - A154 external link
Biochem/physiol Actions
Potent antagonist at metabotropic glutamic acid receptors.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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