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2-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-hydroxypropanoic acid
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ChemBase ID:
131696
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Molecular Formular:
C14H19N3O5
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Molecular Mass:
309.31776
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Monoisotopic Mass:
309.13247072
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SMILES and InChIs
SMILES:
c1ccc(cc1)CC(C(=O)NC(CO)C(=O)O)NC(=O)CN
Canonical SMILES:
OCC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)CN
InChI:
InChI=1S/C14H19N3O5/c15-7-12(19)16-10(6-9-4-2-1-3-5-9)13(20)17-11(8-18)14(21)22/h1-5,10-11,18H,6-8,15H2,(H,16,19)(H,17,20)(H,21,22)
InChIKey:
GGAPHLIUUTVYMX-UHFFFAOYSA-N
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Cite this record
CBID:131696 http://www.chembase.cn/molecule-131696.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-hydroxypropanoic acid
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IUPAC Traditional name
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2-[2-(2-aminoacetamido)-3-phenylpropanamido]-3-hydroxypropanoic 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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3.4775336
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H Acceptors
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6
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H Donor
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5
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LogD (pH = 5.5)
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-3.8755257
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LogD (pH = 7.4)
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-3.9967628
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Log P
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-3.8772316
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Molar Refractivity
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76.7609 cm3
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Polarizability
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30.23651 Å3
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Polar Surface Area
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141.75 Å2
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Rotatable Bonds
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8
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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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Storage Temperature
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-20°C
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent