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2-{[(cycloheptylcarbamoyl)methyl](phenyl)amino}acetic acid
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ChemBase ID:
36355
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Molecular Formular:
C17H24N2O3
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Molecular Mass:
304.38406
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Monoisotopic Mass:
304.17869264
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SMILES and InChIs
SMILES:
N(CC(=O)NC1CCCCCC1)(CC(=O)O)c1ccccc1
Canonical SMILES:
O=C(CN(c1ccccc1)CC(=O)O)NC1CCCCCC1
InChI:
InChI=1S/C17H24N2O3/c20-16(18-14-8-4-1-2-5-9-14)12-19(13-17(21)22)15-10-6-3-7-11-15/h3,6-7,10-11,14H,1-2,4-5,8-9,12-13H2,(H,18,20)(H,21,22)
InChIKey:
PAHVJWKAAROYGM-UHFFFAOYSA-N
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Cite this record
CBID:36355 http://www.chembase.cn/molecule-36355.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-{[(cycloheptylcarbamoyl)methyl](phenyl)amino}acetic acid
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IUPAC Traditional name
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{[(cycloheptylcarbamoyl)methyl](phenyl)amino}acetic acid
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Synonyms
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[[2-(Cycloheptylamino)-2-oxoethyl](phenyl)amino]-acetic acid
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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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4.300351
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.4736143
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LogD (pH = 7.4)
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-0.2649089
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Log P
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2.697829
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Molar Refractivity
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84.9899 cm3
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Polarizability
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32.723907 Å3
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Polar Surface Area
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69.64 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Safety Information
Bioassay(PubChem)
Storage Warning
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IRRITANT
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Show
data source
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MSDS Link
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TSCA Listed
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false
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent