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2-[2-(2-aminoacetamido)-3-phenylpropanamido]propanoic acid
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ChemBase ID:
131688
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Molecular Formular:
C14H19N3O4
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Molecular Mass:
293.31836
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Monoisotopic Mass:
293.1375561
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SMILES and InChIs
SMILES:
CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CN
Canonical SMILES:
NCC(=O)NC(C(=O)NC(C(=O)O)C)Cc1ccccc1
InChI:
InChI=1S/C14H19N3O4/c1-9(14(20)21)16-13(19)11(17-12(18)8-15)7-10-5-3-2-4-6-10/h2-6,9,11H,7-8,15H2,1H3,(H,16,19)(H,17,18)(H,20,21)
InChIKey:
WMGHDYWNHNLGBV-UHFFFAOYSA-N
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Cite this record
CBID:131688 http://www.chembase.cn/molecule-131688.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-(2-aminoacetamido)-3-phenylpropanamido]propanoic acid
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IUPAC Traditional name
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2-[2-(2-aminoacetamido)-3-phenylpropanamido]propanoic 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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3.623896
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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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-2.8286016
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LogD (pH = 7.4)
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-2.948517
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Log P
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-2.8293824
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Molar Refractivity
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75.2172 cm3
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Polarizability
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29.570154 Å3
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Polar Surface Area
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121.52 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
German water hazard class
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3
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent