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(1S,2S)-2-[(1S)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid
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ChemBase ID:
153327
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Molecular Formular:
C7H11NO4
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Molecular Mass:
173.16654
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Monoisotopic Mass:
173.06880784
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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
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Cite this record
CBID:153327 http://www.chembase.cn/molecule-153327.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,2S)-2-[(1S)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid
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IUPAC Traditional name
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(1S,2S)-2-[(1S)-1-amino-1-carboxyethyl]cyclopropane-1-carboxylic acid
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Synonyms
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(2S,3S,4S)-MCCG
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(2S,3S,4S)-2-Methyl-2-(carboxycyclopropyl)glycine
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.8967475
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H Acceptors
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5
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H Donor
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3
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LogD (pH = 5.5)
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-4.043088
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LogD (pH = 7.4)
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-5.7694783
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Log P
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-2.8116908
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Molar Refractivity
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38.6439 cm3
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Polarizability
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15.608209 Å3
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Polar Surface Area
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100.62 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
Sigma Aldrich
Sigma Aldrich -
M1684
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Analysis Note Stereochemistry confirmed by x-ray crystallography Biochem/physiol Actions Potent antagonist at mGluR2 metabotropic glutamate receptors |
PATENTS
PATENTS
PubChem Patent
Google Patent