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(2S)-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride
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ChemBase ID:
210168
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Molecular Formular:
C20H28ClN3O4
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Molecular Mass:
409.90702
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Monoisotopic Mass:
409.17683407
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SMILES and InChIs
SMILES:
C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)[C@H]1NCCC1.Cl
Canonical SMILES:
OC(=O)[C@H](Cc1ccccc1)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1.Cl
InChI:
InChI=1S/C20H27N3O4.ClH/c24-18(22-17(20(26)27)13-14-5-2-1-3-6-14)15-8-11-23(12-9-15)19(25)16-7-4-10-21-16;/h1-3,5-6,15-17,21H,4,7-13H2,(H,22,24)(H,26,27);1H/t16-,17-;/m0./s1
InChIKey:
ZJSWZOACJNDKJJ-QJHJCNPRSA-N
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Cite this record
CBID:210168 http://www.chembase.cn/molecule-210168.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2S)-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride
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IUPAC Traditional name
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(2S)-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride
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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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3.5605316
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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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-1.739369
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LogD (pH = 7.4)
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-1.7367973
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Log P
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-1.7359661
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Molar Refractivity
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99.9782 cm3
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Polarizability
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39.13528 Å3
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Polar Surface Area
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98.74 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
Product Information
Bioassay(PubChem)
Salt Data
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HCl
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent