Home > Compound List > Compound details
157141-16-7 molecular structure
click picture or here to close

(1S,2S)-2-[(1S)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid

ChemBase ID: 153327
Molecular Formular: C7H11NO4
Molecular Mass: 173.16654
Monoisotopic Mass: 173.06880784
SMILES and InChIs

SMILES:
CC([C@H]1C[C@@H]1C(=O)O)(C(=O)O)N
Canonical SMILES:
OC(=O)[C@H]1C[C@@H]1C(C(=O)O)(N)C
InChI:
InChI=1S/C7H11NO4/c1-7(8,6(11)12)4-2-3(4)5(9)10/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/t3-,4-,7-/m0/s1
InChIKey:
KFACHLANPCGTFI-FVSJBQLASA-N

Cite this record

CBID:153327 http://www.chembase.cn/molecule-153327.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-2-[(1S)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid
IUPAC Traditional name
(1S,2S)-2-[(1S)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid
Synonyms
(2S,3S,4S)-MCCG
(2S,3S,4S)-2-Methyl-2-(carboxycyclopropyl)glycine
CAS Number
157141-16-7
MDL Number
MFCD05865221
PubChem SID
162247466
PubChem CID
5311457

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M1684 external link Add to cart Please log in.
Data Source Data ID
PubChem 5311457 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.8967475  H Acceptors
H Donor LogD (pH = 5.5) -4.043088 
LogD (pH = 7.4) -5.7694783  Log P -2.8116908 
Molar Refractivity 38.6439 cm3 Polarizability 15.608209 Å3
Polar Surface Area 100.62 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: >10 mg/mL expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Storage Temperature
-20°C expand Show data source
Empirical Formula (Hill Notation)
C7H11NO4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M1684 external link
Analysis Note
Stereochemistry confirmed by x-ray crystallography
Biochem/physiol Actions
Potent antagonist at mGluR2 metabotropic glutamate receptors

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle