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164266078 molecular structure
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(2S)-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride

ChemBase ID: 210168
Molecular Formular: C20H28ClN3O4
Molecular Mass: 409.90702
Monoisotopic Mass: 409.17683407
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

Cite this record

CBID:210168 http://www.chembase.cn/molecule-210168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride
IUPAC Traditional name
(2S)-3-phenyl-2-({1-[(2S)-pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)propanoic acid hydrochloride
PubChem SID
164266078
PubChem CID
44665113

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44665113 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5605316  H Acceptors
H Donor LogD (pH = 5.5) -1.739369 
LogD (pH = 7.4) -1.7367973  Log P -1.7359661 
Molar Refractivity 99.9782 cm3 Polarizability 39.13528 Å3
Polar Surface Area 98.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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