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2-[2-amino-3-(1H-imidazol-5-yl)propanamido]acetic acid
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ChemBase ID:
104836
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Molecular Formular:
C8H12N4O3
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Molecular Mass:
212.20588
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Monoisotopic Mass:
212.09094026
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SMILES and InChIs
SMILES:
NC(Cc1c[nH]cn1)C(=O)NCC(=O)O
Canonical SMILES:
NC(C(=O)NCC(=O)O)Cc1c[nH]cn1
InChI:
InChI=1S/C8H12N4O3/c9-6(1-5-2-10-4-12-5)8(15)11-3-7(13)14/h2,4,6H,1,3,9H2,(H,10,12)(H,11,15)(H,13,14)
InChIKey:
LYCVKHSJGDMDLM-UHFFFAOYSA-N
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Cite this record
CBID:104836 http://www.chembase.cn/molecule-104836.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-amino-3-(1H-imidazol-5-yl)propanamido]acetic acid
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2-[2-amino-3-(1H-imidazol-4-yl)propanamido]acetic acid
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IUPAC Traditional name
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[2-amino-3-(3H-imidazol-4-yl)propanamido]acetic acid
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[2-amino-3-(1H-imidazol-4-yl)propanamido]acetic acid
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Synonyms
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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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3.3379238
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H Acceptors
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5
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H Donor
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4
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LogD (pH = 5.5)
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-5.094753
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LogD (pH = 7.4)
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-4.4697876
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Log P
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-4.487217
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Molar Refractivity
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50.8625 cm3
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Polarizability
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19.728806 Å3
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Polar Surface Area
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121.1 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
MP Biomedicals
PATENTS
PATENTS
PubChem Patent
Google Patent